12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane

C56H52ClF6N9O9 — CID 157188915

About 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane (PubChem CID 157188915) has the molecular formula C56H52ClF6N9O9 and a molecular weight of 1144.53 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane.

Molecular Properties

• Compound Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane
• PubChem CID: 157188915
• Molecular Formula: C56H52ClF6N9O9
• Molecular Weight: 1144.53 g/mol
• Exact Mass: 1143.35
• IUPAC Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane
• SMILES: C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.Cc1nccn1CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
• InChI: InChI=1S/C29H21ClF3N3O6.C25H23F3N6O3.2CH4/c1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;1-14-29-6-8-33(14)9-7-30-23(36)18-22(35)20-21-19(32-12-25(27,28)13-34(21)24(18)37)16(11-31-20)10-15-2-4-17(26)5-3-15;;/h3-10,12,37H,2,11,13-14H2,1H3;2-6,8,11,32,35H,7,9-10,12-13H2,1H3,(H,30,36);2*1H4
• InChIKey: APLPHWPNMGCNLB-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 232.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.53
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane (CID 157188915) is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane.

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

The canonical SMILES for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane is C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.Cc1nccn1CCNC(=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-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

The InChIKey is APLPHWPNMGCNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O6.C25H23F3N6O3.2CH4/c1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;1-14-29-6-8-33(14)9-7-30-23(36)18-22(35)20-21-19(32-12-25(27,28)13-34(21)24(18)37)16(11-31-20)10-15-2-4-17(26)5-3-15;;/h3-10,12,37H,2,11,13-14H2,1H3;2-6,8,11,32,35H,7,9-10,12-13H2,1H3,(H,30,36);2*1H4.

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

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane has a molecular weight of 1144.53 g/mol, XLogP of 8.69, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(2-methylimidazol-1-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane is sourced from PubChem (CID 157188915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).