12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

C24H22F3N7O3 — CID 59158422

About 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 59158422) has the molecular formula C24H22F3N7O3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
• PubChem CID: 59158422
• Molecular Formula: C24H22F3N7O3
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.17
• IUPAC Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
• SMILES: Cn1cnnc1CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
• InChI: InChI=1S/C24H22F3N7O3/c1-33-12-31-32-16(33)6-7-28-22(36)17-21(35)19-20-18(30-10-24(26,27)11-34(20)23(17)37)14(9-29-19)8-13-2-4-15(25)5-3-13/h2-5,9,12,30,35H,6-8,10-11H2,1H3,(H,28,36)
• InChIKey: HQMUTMBBOIGSSW-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

The IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 59158422) is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

What is the SMILES notation for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

The canonical SMILES for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is Cn1cnnc1CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3.

What is the InChIKey of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

The InChIKey is HQMUTMBBOIGSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3/c1-33-12-31-32-16(33)6-7-28-22(36)17-21(35)19-20-18(30-10-24(26,27)11-34(20)23(17)37)14(9-29-19)8-13-2-4-15(25)5-3-13/h2-5,9,12,30,35H,6-8,10-11H2,1H3,(H,28,36).

What are the key properties of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is sourced from PubChem (CID 59158422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).