N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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

C52H45ClF6N8O9 — CID 158174279

About N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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

N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 158174279) has the molecular formula C52H45ClF6N8O9 and a molecular weight of 1075.42 g/mol. Its IUPAC name is N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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: N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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: 158174279
• Molecular Formula: C52H45ClF6N8O9
• Molecular Weight: 1075.42 g/mol
• Exact Mass: 1074.29
• IUPAC Name: N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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.N#CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
• InChI: InChI=1S/C29H21ClF3N3O6.C21H16F3N5O3.2CH4/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;22-13-3-1-11(2-4-13)7-12-8-27-16-17-15(12)28-9-21(23,24)10-29(17)20(32)14(18(16)30)19(31)26-6-5-25;;/h3-10,12,37H,2,11,13-14H2,1H3;1-4,8,28,30H,6-7,9-10H2,(H,26,31);2*1H4
• InChIKey: FXUXUKZVEHHRLY-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 238.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.42
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 158174279) is N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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.N#CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3.

What is the InChIKey of N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 FXUXUKZVEHHRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O6.C21H16F3N5O3.2CH4/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;22-13-3-1-11(2-4-13)7-12-8-27-16-17-15(12)28-9-21(23,24)10-29(17)20(32)14(18(16)30)19(31)26-6-5-25;;/h3-10,12,37H,2,11,13-14H2,1H3;1-4,8,28,30H,6-7,9-10H2,(H,26,31);2*1H4.

What are the key properties of N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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?

N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 1075.42 g/mol, XLogP of 8.01, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-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 158174279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).