2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C62H53F2N9O10S2 — CID 123721594

IUPAC2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCC(c3cc(F)c4cc5n(c4c3)COc3ccc(-c4cc6c(C(=O)NC)c(C78CCCC7C8)oc6cc4N(C)S(C)(=O)=O)nc3-5)C2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C62H53F2N9O10S2/c1-65-60(74)53-38-21-37(59-67-27-52-56(69-59)48-22-34-40(63)10-7-11-43(34)72(48)28-81-52)45(71(4)85(6,78)79)25-50(38)82-57(53)31-13-12-30(17-31)32-18-41(64)35-23-47-55-49(80-29-73(47)46(35)19-32)15-14-42(68-55)36-20-39-51(24-44(36)70(3)84(5,76)77)83-58(54(39)61(75)66-2)62-16-8-9-33(62)26-62/h7,10-11,13-15,18-25,27,30,33H,8-9,12,16-17,26,28-29H2,1-6H3,(H,65,74)(H,66,75)
InChIKeyHBCSPRJHSDRGFN-UHFFFAOYSA-N
MW1186.29 g/mol
LogP10.83
Rot. Bonds11

About 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123721594) has the molecular formula C62H53F2N9O10S2 and a molecular weight of 1186.29 g/mol. Its IUPAC name is 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID123721594
Molecular FormulaC62H53F2N9O10S2
Molecular Weight1186.29 g/mol
Exact Mass1185.33
IUPAC Name2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2=CCC(c3cc(F)c4cc5n(c4c3)COc3ccc(-c4cc6c(C(=O)NC)c(C78CCCC7C8)oc6cc4N(C)S(C)(=O)=O)nc3-5)C2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C62H53F2N9O10S2/c1-65-60(74)53-38-21-37(59-67-27-52-56(69-59)48-22-34-40(63)10-7-11-43(34)72(48)28-81-52)45(71(4)85(6,78)79)25-50(38)82-57(53)31-13-12-30(17-31)32-18-41(64)35-23-47-55-49(80-29-73(47)46(35)19-32)15-14-42(68-55)36-20-39-51(24-44(36)70(3)84(5,76)77)83-58(54(39)61(75)66-2)62-16-8-9-33(62)26-62/h7,10-11,13-15,18-25,27,30,33H,8-9,12,16-17,26,28-29H2,1-6H3,(H,65,74)(H,66,75)
InChIKeyHBCSPRJHSDRGFN-UHFFFAOYSA-N
XLogP10.83
TPSA226.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.29
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-5-(11-fluoropyrido[3',2':4,5]pyrimido[1,6-a]indol-2-yl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 78318214
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71509255
5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509399
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-10,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71530498
5-(14,15-difluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543673
5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509401
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71509542
5-(16-fluoro-8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509543
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(9-methyl-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71509681
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71543428
5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543442
2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(6H-pyrido[2,3-e]pyrido[3',2':4,5]pyrrolo[1,2-c][1,3]oxazin-2-yl)benzofuran-3-carboxamide
CID 71543464

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123721594) is 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2=CCC(c3cc(F)c4cc5n(c4c3)COc3ccc(-c4cc6c(C(=O)NC)c(C78CCCC7C8)oc6cc4N(C)S(C)(=O)=O)nc3-5)C2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.
What is the InChIKey of 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is HBCSPRJHSDRGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53F2N9O10S2/c1-65-60(74)53-38-21-37(59-67-27-52-56(69-59)48-22-34-40(63)10-7-11-43(34)72(48)28-81-52)45(71(4)85(6,78)79)25-50(38)82-57(53)31-13-12-30(17-31)32-18-41(64)35-23-47-55-49(80-29-73(47)46(35)19-32)15-14-42(68-55)36-20-39-51(24-44(36)70(3)84(5,76)77)83-58(54(39)61(75)66-2)62-16-8-9-33(62)26-62/h7,10-11,13-15,18-25,27,30,33H,8-9,12,16-17,26,28-29H2,1-6H3,(H,65,74)(H,66,75).
What are the key properties of 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 1186.29 g/mol, XLogP of 10.83, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[3.1.0]hexanyl)-5-[15-fluoro-13-[3-[5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]cyclopent-3-en-1-yl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123721594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).