6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C38H34F2N6O2 — CID 146557469

About 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 146557469) has the molecular formula C38H34F2N6O2 and a molecular weight of 644.73 g/mol. Its IUPAC name is 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 146557469
• Molecular Formula: C38H34F2N6O2
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.27
• IUPAC Name: 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)C)c(-c3ccc4nc(C(C)N5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C38H34F2N6O2/c1-20-9-11-22(12-10-20)36-34(38(47)41-3)26-15-25(31(44(4)5)17-33(26)48-36)28-13-14-29-35(42-28)32-16-24-27(40)7-6-8-30(24)46(32)37(43-29)21(2)45-18-23(39)19-45/h6-17,21,23H,18-19H2,1-5H3,(H,41,47)
• InChIKey: JJOGZPHLUCIGNW-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 146557469) is 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)C)c(-c3ccc4nc(C(C)N5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is JJOGZPHLUCIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N6O2/c1-20-9-11-22(12-10-20)36-34(38(47)41-3)26-15-25(31(44(4)5)17-33(26)48-36)28-13-14-29-35(42-28)32-16-24-27(40)7-6-8-30(24)46(32)37(43-29)21(2)45-18-23(39)19-45/h6-17,21,23H,18-19H2,1-5H3,(H,41,47).

What are the key properties of 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 146557469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).