About 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
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 (PubChem CID 159715869) has the molecular formula C114H130B6F3N13O21S
and a molecular weight of 2172.30 g/mol. Its IUPAC name is 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.
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(C2=CB(O)Oc3cnc4c(c32)C=CC4)CC1.CC(C)(C)OC(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CC1CCN(C(=O)c2ccccc2)CC1C1=CB(O)Oc2cnc3c(c21)C=CC3.CCCC(=O)N1CCC(C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CS(=O)(=O)N1CCC(C2=CB(O)Oc3cnc4c(c32)C=CC4)CC1.O=C(N1CCC(C2=CB(O)Oc3cnc4c(c32)C=CC4)CC1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MZKOQGLVWBUXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BN2O3.C20H25BN2O4.C19H24BN3O3.C19H23BN2O4.C17H16BF3N2O3.C16H19BN2O4S/c1-15-10-11-26(23(27)16-6-3-2-4-7-16)14-19(15)18-12-24(28)29-21-13-25-20-9-5-8-17(20)22(18)21;1-20(2,3)26-19(24)23-9-7-13(8-10-23)15-11-21(25)27-17-12-22-16-6-4-5-14(16)18(15)17;1-3-4-17(24)23-8-6-12(2)15(11-23)14-9-20(25)26-16-10-22-19-13(18(14)16)5-7-21-19;1-19(2,3)25-18(23)22-12-7-11(8-12)14-9-20(24)26-16-10-21-15-6-4-5-13(15)17(14)16;19-17(20,21)16(24)23-6-4-10(5-7-23)12-8-18(25)26-14-9-22-13-3-1-2-11(13)15(12)14;1-24(21,22)19-7-5-11(6-8-19)13-9-17(20)23-15-10-18-14-4-2-3-12(14)16(13)15/h2-8,12-13,15,19,28H,9-11,14H2,1H3;4-5,11-13,25H,6-10H2,1-3H3;5,7,9-10,12,15,25H,3-4,6,8,11H2,1-2H3,(H,21,22);4-5,9-12,24H,6-8H2,1-3H3,(H,22,23);1-2,8-10,25H,3-7H2;2-3,9-11,20H,4-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 2172.30 g/mol, XLogP of 15.10, 11 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159715869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).