5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate

C67H52F4N10O11S2 — CID 158105396

IUPAC5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)N4)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C(=O)OC)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C34H25F2N5O6S.C33H27F2N5O5S/c1-37-33(42)29-21-14-20(26(40(2)48(4,44)45)16-28(21)47-31(29)17-8-10-18(35)11-9-17)23-12-13-24-30(38-23)27-15-19-22(36)6-5-7-25(19)41(27)32(39-24)34(43)46-3;1-36-33(42)30-21-13-20(26(39(2)46(3,43)44)15-28(21)45-32(30)17-7-9-18(34)10-8-17)23-11-12-24-31(38-23)27-14-19-22(35)5-4-6-25(19)40(27)29(16-41)37-24/h5-16H,1-4H3,(H,37,42);4-15,29,37,41H,16H2,1-3H3,(H,36,42)
InChIKeyFPTNISMFLBTXTM-UHFFFAOYSA-N
MW1313.34 g/mol
LogP11.67
Rot. Bonds12

About 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate

5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate (PubChem CID 158105396) has the molecular formula C67H52F4N10O11S2 and a molecular weight of 1313.34 g/mol. Its IUPAC name is 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate.

Molecular Properties

Compound Name5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate
PubChem CID158105396
Molecular FormulaC67H52F4N10O11S2
Molecular Weight1313.34 g/mol
Exact Mass1312.32
IUPAC Name5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)N4)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C(=O)OC)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C34H25F2N5O6S.C33H27F2N5O5S/c1-37-33(42)29-21-14-20(26(40(2)48(4,44)45)16-28(21)47-31(29)17-8-10-18(35)11-9-17)23-12-13-24-30(38-23)27-15-19-22(36)6-5-7-25(19)41(27)32(39-24)34(43)46-3;1-36-33(42)30-21-13-20(26(39(2)46(3,43)44)15-28(21)45-32(30)17-7-9-18(34)10-8-17)23-11-12-24-31(38-23)27-14-19-22(35)5-4-6-25(19)40(27)29(16-41)37-24/h5-16H,1-4H3,(H,37,42);4-15,29,37,41H,16H2,1-3H3,(H,36,42)
InChIKeyFPTNISMFLBTXTM-UHFFFAOYSA-N
XLogP11.67
TPSA265.81 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.34
LogP ≤ 511.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate?
The IUPAC name of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate (CID 158105396) is 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate.
What is the SMILES notation for 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate?
The canonical SMILES for 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)N4)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C(=O)OC)n5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate?
The InChIKey is FPTNISMFLBTXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N5O6S.C33H27F2N5O5S/c1-37-33(42)29-21-14-20(26(40(2)48(4,44)45)16-28(21)47-31(29)17-8-10-18(35)11-9-17)23-12-13-24-30(38-23)27-15-19-22(36)6-5-7-25(19)41(27)32(39-24)34(43)46-3;1-36-33(42)30-21-13-20(26(39(2)46(3,43)44)15-28(21)45-32(30)17-7-9-18(34)10-8-17)23-11-12-24-31(38-23)27-14-19-22(35)5-4-6-25(19)40(27)29(16-41)37-24/h5-16H,1-4H3,(H,37,42);4-15,29,37,41H,16H2,1-3H3,(H,36,42).
What are the key properties of 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate?
5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate has a molecular weight of 1313.34 g/mol, XLogP of 11.67, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-(hydroxymethyl)-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;methyl 15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaene-9-carboxylate is sourced from PubChem (CID 158105396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).