[8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol

C168H178F6N28O16 — CID 158844743

IUPAC[8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol
SMILESCCc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NOC4(CO)c3ccc(F)cc3)c3cnoc23)cn1.COc1cc(CC2CC3(COC3)CN3C2=NCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(CC2CC3(COC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NCCC4c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NN(C)CC4(C)c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NOC4(CO)c3ccc(F)cn3)c3c2CC3)cn1
InChIInChI=1S/C29H31FN6O2.C29H31FN4O.C28H28FN5O4.C28H31FN4O2.C27H28FN5O3.C27H29FN4O4/c1-19-13-35(18-31-19)25-9-4-20(24-12-32-38-26(24)25)10-21-11-29(16-37-17-29)15-36-27(21)33-34(3)14-28(36,2)22-5-7-23(30)8-6-22;1-19-14-33(18-32-19)27-9-4-21(24-7-8-25(24)27)12-22-13-29(16-35-17-29)15-34-26(10-11-31-28(22)34)20-2-5-23(30)6-3-20;1-2-22-12-33(17-30-22)24-8-3-18(23-11-31-37-25(23)24)9-19-10-27(15-36-16-27)13-34-26(19)32-38-28(34,14-35)20-4-6-21(29)7-5-20;1-19-14-32(18-31-19)25-8-3-20(12-26(25)34-2)11-22-13-28(16-35-17-28)15-33-24(9-10-30-27(22)33)21-4-6-23(29)7-5-21;1-17-11-32(16-30-17)23-6-2-18(21-4-5-22(21)23)8-19-9-26(14-35-15-26)12-33-25(19)31-36-27(33,13-34)24-7-3-20(28)10-29-24;1-18-12-31(17-29-18)23-8-3-19(10-24(23)34-2)9-20-11-26(15-35-16-26)13-32-25(20)30-36-27(32,14-33)21-4-6-22(28)7-5-21/h4-9,12-13,18,21H,10-11,14-17H2,1-3H3;2-6,9,14,18,22,26H,7-8,10-13,15-17H2,1H3;3-8,11-12,17,19,35H,2,9-10,13-16H2,1H3;3-8,12,14,18,22,24H,9-11,13,15-17H2,1-2H3;2-3,6-7,10-11,16,19,34H,4-5,8-9,12-15H2,1H3;3-8,10,12,17,20,33H,9,11,13-16H2,1-2H3
InChIKeyIYRJCQRVSIBGGG-UHFFFAOYSA-N
MW2959.44 g/mol
LogP24.18
Rot. Bonds30

About [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol

[8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol (PubChem CID 158844743) has the molecular formula C168H178F6N28O16 and a molecular weight of 2959.44 g/mol. Its IUPAC name is [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol.

Molecular Properties

Compound Name[8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol
PubChem CID158844743
Molecular FormulaC168H178F6N28O16
Molecular Weight2959.44 g/mol
Exact Mass2957.39
IUPAC Name[8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol
SMILESCCc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NOC4(CO)c3ccc(F)cc3)c3cnoc23)cn1.COc1cc(CC2CC3(COC3)CN3C2=NCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(CC2CC3(COC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NCCC4c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NN(C)CC4(C)c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NOC4(CO)c3ccc(F)cn3)c3c2CC3)cn1
InChIInChI=1S/C29H31FN6O2.C29H31FN4O.C28H28FN5O4.C28H31FN4O2.C27H28FN5O3.C27H29FN4O4/c1-19-13-35(18-31-19)25-9-4-20(24-12-32-38-26(24)25)10-21-11-29(16-37-17-29)15-36-27(21)33-34(3)14-28(36,2)22-5-7-23(30)8-6-22;1-19-14-33(18-32-19)27-9-4-21(24-7-8-25(24)27)12-22-13-29(16-35-17-29)15-34-26(10-11-31-28(22)34)20-2-5-23(30)6-3-20;1-2-22-12-33(17-30-22)24-8-3-18(23-11-31-37-25(23)24)9-19-10-27(15-36-16-27)13-34-26(19)32-38-28(34,14-35)20-4-6-21(29)7-5-20;1-19-14-32(18-31-19)25-8-3-20(12-26(25)34-2)11-22-13-28(16-35-17-28)15-33-24(9-10-30-27(22)33)21-4-6-23(29)7-5-21;1-17-11-32(16-30-17)23-6-2-18(21-4-5-22(21)23)8-19-9-26(14-35-15-26)12-33-25(19)31-36-27(33,13-34)24-7-3-20(28)10-29-24;1-18-12-31(17-29-18)23-8-3-19(10-24(23)34-2)9-20-11-26(15-35-16-26)13-32-25(20)30-36-27(32,14-33)21-4-6-22(28)7-5-21/h4-9,12-13,18,21H,10-11,14-17H2,1-3H3;2-6,9,14,18,22,26H,7-8,10-13,15-17H2,1H3;3-8,11-12,17,19,35H,2,9-10,13-16H2,1H3;3-8,12,14,18,22,24H,9-11,13,15-17H2,1-2H3;2-3,6-7,10-11,16,19,34H,4-5,8-9,12-15H2,1H3;3-8,10,12,17,20,33H,9,11,13-16H2,1-2H3
InChIKeyIYRJCQRVSIBGGG-UHFFFAOYSA-N
XLogP24.18
TPSA430.93 Ų
H-Bond Donors3
H-Bond Acceptors44
Rotatable Bonds30
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002959.44
LogP ≤ 524.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1044

Analyze [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol?
The IUPAC name of [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol (CID 158844743) is [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol.
What is the SMILES notation for [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol?
The canonical SMILES for [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol is CCc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NOC4(CO)c3ccc(F)cc3)c3cnoc23)cn1.COc1cc(CC2CC3(COC3)CN3C2=NCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(CC2CC3(COC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NCCC4c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NN(C)CC4(C)c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NOC4(CO)c3ccc(F)cn3)c3c2CC3)cn1.
What is the InChIKey of [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol?
The InChIKey is IYRJCQRVSIBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2.C29H31FN4O.C28H28FN5O4.C28H31FN4O2.C27H28FN5O3.C27H29FN4O4/c1-19-13-35(18-31-19)25-9-4-20(24-12-32-38-26(24)25)10-21-11-29(16-37-17-29)15-36-27(21)33-34(3)14-28(36,2)22-5-7-23(30)8-6-22;1-19-14-33(18-32-19)27-9-4-21(24-7-8-25(24)27)12-22-13-29(16-35-17-29)15-34-26(10-11-31-28(22)34)20-2-5-23(30)6-3-20;1-2-22-12-33(17-30-22)24-8-3-18(23-11-31-37-25(23)24)9-19-10-27(15-36-16-27)13-34-26(19)32-38-28(34,14-35)20-4-6-21(29)7-5-20;1-19-14-32(18-31-19)25-8-3-20(12-26(25)34-2)11-22-13-28(16-35-17-28)15-33-24(9-10-30-27(22)33)21-4-6-23(29)7-5-21;1-17-11-32(16-30-17)23-6-2-18(21-4-5-22(21)23)8-19-9-26(14-35-15-26)12-33-25(19)31-36-27(33,13-34)24-7-3-20(28)10-29-24;1-18-12-31(17-29-18)23-8-3-19(10-24(23)34-2)9-20-11-26(15-35-16-26)13-32-25(20)30-36-27(32,14-33)21-4-6-22(28)7-5-21/h4-9,12-13,18,21H,10-11,14-17H2,1-3H3;2-6,9,14,18,22,26H,7-8,10-13,15-17H2,1H3;3-8,11-12,17,19,35H,2,9-10,13-16H2,1H3;3-8,12,14,18,22,24H,9-11,13,15-17H2,1-2H3;2-3,6-7,10-11,16,19,34H,4-5,8-9,12-15H2,1H3;3-8,10,12,17,20,33H,9,11,13-16H2,1-2H3.
What are the key properties of [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol?
[8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol has a molecular weight of 2959.44 g/mol, XLogP of 24.18, 30 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[7-(4-ethylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]-3-(4-fluorophenyl)spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-2,4-dimethyl-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methyl]spiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];[3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol;4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];4-(4-fluorophenyl)-9-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[2,3,4,6,8,9-hexahydropyrido[1,2-a]pyrimidine-7,3'-oxetane];[3-(5-fluoro-2-pyridinyl)-8-[[5-(4-methylimidazol-1-yl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]spiro[7,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-6,3'-oxetane]-3-yl]methanol is sourced from PubChem (CID 158844743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).