5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C40H34F3N7O4S — CID 158761517

About 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 158761517) has the molecular formula C40H34F3N7O4S and a molecular weight of 765.82 g/mol. Its IUPAC name is 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 158761517
• Molecular Formula: C40H34F3N7O4S
• Molecular Weight: 765.82 g/mol
• Exact Mass: 765.23
• IUPAC Name: 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: [C-]#[N+]C1(F)CCN(Cc2nc3ccc(-c4cc5c(C(=O)NC)c(-c6ccc(C)cc6F)oc5cc4N(C)S(C)(=O)=O)nc3c3cc4c(F)cccc4n23)CC1
• InChI: InChI=1S/C40H34F3N7O4S/c1-22-9-10-23(28(42)17-22)38-36(39(51)44-2)26-18-25(32(20-34(26)54-38)48(4)55(5,52)53)29-11-12-30-37(47-29)33-19-24-27(41)7-6-8-31(24)50(33)35(46-30)21-49-15-13-40(43,45-3)14-16-49/h6-12,17-20H,13-16,21H2,1-2,4-5H3,(H,44,51)
• InChIKey: QBYGPDYHIMKYBH-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 117.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.82
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 158761517) is 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is [C-]#[N+]C1(F)CCN(Cc2nc3ccc(-c4cc5c(C(=O)NC)c(-c6ccc(C)cc6F)oc5cc4N(C)S(C)(=O)=O)nc3c3cc4c(F)cccc4n23)CC1.

What is the InChIKey of 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is QBYGPDYHIMKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N7O4S/c1-22-9-10-23(28(42)17-22)38-36(39(51)44-2)26-18-25(32(20-34(26)54-38)48(4)55(5,52)53)29-11-12-30-37(47-29)33-19-24-27(41)7-6-8-31(24)50(33)35(46-30)21-49-15-13-40(43,45-3)14-16-49/h6-12,17-20H,13-16,21H2,1-2,4-5H3,(H,44,51).

What are the key properties of 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 765.82 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 158761517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).