2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C39H34F2N6O5S — CID 118595639

About 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 118595639) has the molecular formula C39H34F2N6O5S and a molecular weight of 736.80 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 118595639
• Molecular Formula: C39H34F2N6O5S
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.23
• IUPAC Name: 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C39H34F2N6O5S/c1-20-8-9-23(28(41)12-20)38-36(39(48)42-2)26-14-25(32(16-34(26)52-38)45(3)53(4,49)50)29-10-11-30-37(44-29)33-15-24-27(40)6-5-7-31(24)47(33)35(43-30)18-46-17-22-13-21(46)19-51-22/h5-12,14-16,21-22H,13,17-19H2,1-4H3,(H,42,48)
• InChIKey: KXGBDPIHOVZJHQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 122.28 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	736.80
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 118595639) is 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is KXGBDPIHOVZJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N6O5S/c1-20-8-9-23(28(41)12-20)38-36(39(48)42-2)26-14-25(32(16-34(26)52-38)45(3)53(4,49)50)29-10-11-30-37(44-29)33-15-24-27(40)6-5-7-31(24)47(33)35(43-30)18-46-17-22-13-21(46)19-51-22/h5-12,14-16,21-22H,13,17-19H2,1-4H3,(H,42,48).

What are the key properties of 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 736.80 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-methylphenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118595639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).