5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C39H31FN8O4S — CID 123757846

About 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123757846) has the molecular formula C39H31FN8O4S and a molecular weight of 726.79 g/mol. Its IUPAC name is 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123757846
• Molecular Formula: C39H31FN8O4S
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.22
• IUPAC Name: 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: [C-]#[N+]C1(C)CN(Cc2nc3ccc(-c4cc5c(C(=O)NC)c(-c6ccc(F)cc6)oc5cc4N(C)S(C)(=O)=O)nc3c3cc4c(C#N)cccc4n23)C1
• InChI: InChI=1S/C39H31FN8O4S/c1-39(43-3)20-47(21-39)19-34-44-29-14-13-28(45-36(29)32-16-25-23(18-41)7-6-8-30(25)48(32)34)26-15-27-33(17-31(26)46(4)53(5,50)51)52-37(35(27)38(49)42-2)22-9-11-24(40)12-10-22/h6-17H,19-21H2,1-2,4-5H3,(H,42,49)
• InChIKey: IMEPQWZRMZWWKG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 141.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123757846) is 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is [C-]#[N+]C1(C)CN(Cc2nc3ccc(-c4cc5c(C(=O)NC)c(-c6ccc(F)cc6)oc5cc4N(C)S(C)(=O)=O)nc3c3cc4c(C#N)cccc4n23)C1.

What is the InChIKey of 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is IMEPQWZRMZWWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN8O4S/c1-39(43-3)20-47(21-39)19-34-44-29-14-13-28(45-36(29)32-16-25-23(18-41)7-6-8-30(25)48(32)34)26-15-27-33(17-31(26)46(4)53(5,50)51)52-37(35(27)38(49)42-2)22-9-11-24(40)12-10-22/h6-17H,19-21H2,1-2,4-5H3,(H,42,49).

What are the key properties of 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 726.79 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-cyano-9-[(3-isocyano-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123757846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).