13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C224H256B12F2N26O36S2 — CID 159305294

IUPAC13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESCC1(F)CC(C(=O)CC2CC(C3=CB(O)Oc4cnc5[nH]ccc5c43)C2)C1.CC1(F)CC1C(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CC12CC3CC(C1)C(C1=CB(O)Oc4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=CB(O)Oc4cnc5[nH]ccc5c41)C(C3)C2.CC1CN(C(=O)CC2CC(C3=CB(O)Oc4cnc5[nH]ccc5c43)C2)C1.CCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCS(=O)(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)C1CC1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)C1CCCN1.O=S(=O)(CCC1CC1)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C20H22BFN2O3.2C20H23BN2O2.C19H20BFN2O3.2C19H22BN3O3.C19H23BN2O4S.C18H19BN2O3.2C18H21BN2O3.C17H21BN2O4S.C17H19BN2O3/c1-20(22)7-13(8-20)16(25)6-11-4-12(5-11)15-9-21(26)27-17-10-24-19-14(18(15)17)2-3-23-19;2*1-20-6-11-4-12(7-20)17(13(5-11)8-20)15-9-21(24)25-16-10-23-19-14(18(15)16)2-3-22-19;1-19(21)7-14(19)15(24)6-10-4-11(5-10)13-8-20(25)26-16-9-23-18-12(17(13)16)2-3-22-18;1-11-9-23(10-11)17(24)6-12-4-13(5-12)15-7-20(25)26-16-8-22-19-14(18(15)16)2-3-21-19;24-16(15-2-1-4-21-15)8-11-6-12(7-11)14-9-20(25)26-17-10-23-19-13(18(14)17)3-5-22-19;23-20-9-16(18-15-3-5-21-19(15)22-10-17(18)26-20)14-7-13(8-14)11-27(24,25)6-4-12-1-2-12;22-15(11-1-2-11)7-10-5-12(6-10)14-8-19(23)24-16-9-21-18-13(17(14)16)3-4-20-18;2*1-2-3-13(22)8-11-6-12(7-11)15-9-19(23)24-16-10-21-18-14(17(15)16)4-5-20-18;1-2-5-25(22,23)10-11-6-12(7-11)14-8-18(21)24-15-9-20-17-13(16(14)15)3-4-19-17;1-2-12(21)7-10-5-11(6-10)14-8-18(22)23-15-9-20-17-13(16(14)15)3-4-19-17/h2-3,9-13,26H,4-8H2,1H3,(H,23,24);2*2-3,9-13,17,24H,4-8H2,1H3,(H,22,23);2-3,8-11,14,25H,4-7H2,1H3,(H,22,23);2-3,7-8,11-13,25H,4-6,9-10H2,1H3,(H,21,22);3,5,9-12,15,21,25H,1-2,4,6-8H2,(H,22,23);3,5,9-10,12-14,23H,1-2,4,6-8,11H2,(H,21,22);3-4,8-12,23H,1-2,5-7H2,(H,20,21);2*4-5,9-12,23H,2-3,6-8H2,1H3,(H,20,21);3-4,8-9,11-12,21H,2,5-7,10H2,1H3,(H,19,20);3-4,8-11,22H,2,5-7H2,1H3,(H,19,20)
InChIKeyLBVPMGDTRZYONM-UHFFFAOYSA-N
MW4120.53 g/mol
LogP35.17
Rot. Bonds46

About 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 159305294) has the molecular formula C224H256B12F2N26O36S2 and a molecular weight of 4120.53 g/mol. Its IUPAC name is 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

Compound Name13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
PubChem CID159305294
Molecular FormulaC224H256B12F2N26O36S2
Molecular Weight4120.53 g/mol
Exact Mass4119.95
IUPAC Name13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESCC1(F)CC(C(=O)CC2CC(C3=CB(O)Oc4cnc5[nH]ccc5c43)C2)C1.CC1(F)CC1C(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CC12CC3CC(C1)C(C1=CB(O)Oc4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=CB(O)Oc4cnc5[nH]ccc5c41)C(C3)C2.CC1CN(C(=O)CC2CC(C3=CB(O)Oc4cnc5[nH]ccc5c43)C2)C1.CCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCS(=O)(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)C1CC1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)C1CCCN1.O=S(=O)(CCC1CC1)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C20H22BFN2O3.2C20H23BN2O2.C19H20BFN2O3.2C19H22BN3O3.C19H23BN2O4S.C18H19BN2O3.2C18H21BN2O3.C17H21BN2O4S.C17H19BN2O3/c1-20(22)7-13(8-20)16(25)6-11-4-12(5-11)15-9-21(26)27-17-10-24-19-14(18(15)17)2-3-23-19;2*1-20-6-11-4-12(7-20)17(13(5-11)8-20)15-9-21(24)25-16-10-23-19-14(18(15)16)2-3-22-19;1-19(21)7-14(19)15(24)6-10-4-11(5-10)13-8-20(25)26-16-9-23-18-12(17(13)16)2-3-22-18;1-11-9-23(10-11)17(24)6-12-4-13(5-12)15-7-20(25)26-16-8-22-19-14(18(15)16)2-3-21-19;24-16(15-2-1-4-21-15)8-11-6-12(7-11)14-9-20(25)26-17-10-23-19-13(18(14)17)3-5-22-19;23-20-9-16(18-15-3-5-21-19(15)22-10-17(18)26-20)14-7-13(8-14)11-27(24,25)6-4-12-1-2-12;22-15(11-1-2-11)7-10-5-12(6-10)14-8-19(23)24-16-9-21-18-13(17(14)16)3-4-20-18;2*1-2-3-13(22)8-11-6-12(7-11)15-9-19(23)24-16-10-21-18-14(17(15)16)4-5-20-18;1-2-5-25(22,23)10-11-6-12(7-11)14-8-18(21)24-15-9-20-17-13(16(14)15)3-4-19-17;1-2-12(21)7-10-5-11(6-10)14-8-18(22)23-15-9-20-17-13(16(14)15)3-4-19-17/h2-3,9-13,26H,4-8H2,1H3,(H,23,24);2*2-3,9-13,17,24H,4-8H2,1H3,(H,22,23);2-3,8-11,14,25H,4-7H2,1H3,(H,22,23);2-3,7-8,11-13,25H,4-6,9-10H2,1H3,(H,21,22);3,5,9-12,15,21,25H,1-2,4,6-8H2,(H,22,23);3,5,9-10,12-14,23H,1-2,4,6-8,11H2,(H,21,22);3-4,8-12,23H,1-2,5-7H2,(H,20,21);2*4-5,9-12,23H,2-3,6-8H2,1H3,(H,20,21);3-4,8-9,11-12,21H,2,5-7,10H2,1H3,(H,19,20);3-4,8-11,22H,2,5-7H2,1H3,(H,19,20)
InChIKeyLBVPMGDTRZYONM-UHFFFAOYSA-N
XLogP35.17
TPSA917.79 Ų
H-Bond Donors25
H-Bond Acceptors49
Rotatable Bonds46
Heavy Atoms302
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004120.53
LogP ≤ 535.17
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1049

Analyze 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene with MolForge

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Related Compounds

11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene)
CID 162054734
1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
CID 167693860
13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one
CID 167539886
13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile
CID 167691188
(4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
CID 155724150
4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile
CID 158722129
N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
CID 157352144
13-(4-ethoxycyclohexyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;13-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopentanecarboxamide
CID 159479059
11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
CID 155724205
N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide
CID 159389097
2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
CID 163739287
tert-butyl N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]carbamate;tert-butyl 4-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)piperidine-1-carboxylate;11-hydroxy-13-(1-methylsulfonylpiperidin-4-yl)-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]-phenylmethanone;1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one;2,2,2-trifluoro-1-[4-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)piperidin-1-yl]ethanone
CID 159715869

Frequently Asked Questions

What is the IUPAC name of 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The IUPAC name of 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 159305294) is 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.
What is the SMILES notation for 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The canonical SMILES for 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is CC1(F)CC(C(=O)CC2CC(C3=CB(O)Oc4cnc5[nH]ccc5c43)C2)C1.CC1(F)CC1C(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CC12CC3CC(C1)C(C1=CB(O)Oc4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=CB(O)Oc4cnc5[nH]ccc5c41)C(C3)C2.CC1CN(C(=O)CC2CC(C3=CB(O)Oc4cnc5[nH]ccc5c43)C2)C1.CCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCS(=O)(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)C1CC1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)C1CCCN1.O=S(=O)(CCC1CC1)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.
What is the InChIKey of 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The InChIKey is LBVPMGDTRZYONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O3.2C20H23BN2O2.C19H20BFN2O3.2C19H22BN3O3.C19H23BN2O4S.C18H19BN2O3.2C18H21BN2O3.C17H21BN2O4S.C17H19BN2O3/c1-20(22)7-13(8-20)16(25)6-11-4-12(5-11)15-9-21(26)27-17-10-24-19-14(18(15)17)2-3-23-19;2*1-20-6-11-4-12(7-20)17(13(5-11)8-20)15-9-21(24)25-16-10-23-19-14(18(15)16)2-3-22-19;1-19(21)7-14(19)15(24)6-10-4-11(5-10)13-8-20(25)26-16-9-23-18-12(17(13)16)2-3-22-18;1-11-9-23(10-11)17(24)6-12-4-13(5-12)15-7-20(25)26-16-8-22-19-14(18(15)16)2-3-21-19;24-16(15-2-1-4-21-15)8-11-6-12(7-11)14-9-20(25)26-17-10-23-19-13(18(14)17)3-5-22-19;23-20-9-16(18-15-3-5-21-19(15)22-10-17(18)26-20)14-7-13(8-14)11-27(24,25)6-4-12-1-2-12;22-15(11-1-2-11)7-10-5-12(6-10)14-8-19(23)24-16-9-21-18-13(17(14)16)3-4-20-18;2*1-2-3-13(22)8-11-6-12(7-11)15-9-19(23)24-16-10-21-18-14(17(15)16)4-5-20-18;1-2-5-25(22,23)10-11-6-12(7-11)14-8-18(21)24-15-9-20-17-13(16(14)15)3-4-19-17;1-2-12(21)7-10-5-11(6-10)14-8-18(22)23-15-9-20-17-13(16(14)15)3-4-19-17/h2-3,9-13,26H,4-8H2,1H3,(H,23,24);2*2-3,9-13,17,24H,4-8H2,1H3,(H,22,23);2-3,8-11,14,25H,4-7H2,1H3,(H,22,23);2-3,7-8,11-13,25H,4-6,9-10H2,1H3,(H,21,22);3,5,9-12,15,21,25H,1-2,4,6-8H2,(H,22,23);3,5,9-10,12-14,23H,1-2,4,6-8,11H2,(H,21,22);3-4,8-12,23H,1-2,5-7H2,(H,20,21);2*4-5,9-12,23H,2-3,6-8H2,1H3,(H,20,21);3-4,8-9,11-12,21H,2,5-7,10H2,1H3,(H,19,20);3-4,8-11,22H,2,5-7H2,1H3,(H,19,20).
What are the key properties of 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 4120.53 g/mol, XLogP of 35.17, 46 rotatable bonds, 25 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(2-cyclopropylethylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;1-cyclopropyl-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;1-(2-fluoro-2-methylcyclopropyl)-2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanone;bis(11-hydroxy-13-(5-methyl-2-adamantyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene);1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butan-2-one;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-(3-methylazetidin-1-yl)ethanone;bis(1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]pentan-2-one);2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-pyrrolidin-2-ylethanone;11-hydroxy-13-[3-(propylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 159305294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).