12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-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

C53H50ClF6N7O10 — CID 157250913

About 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 157250913) has the molecular formula C53H50ClF6N7O10 and a molecular weight of 1094.46 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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: 157250913
• Molecular Formula: C53H50ClF6N7O10
• Molecular Weight: 1094.46 g/mol
• Exact Mass: 1093.32
• IUPAC Name: 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-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.O=C(NCCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
• InChI: InChI=1S/C29H21ClF3N3O6.C22H21F3N4O4.2CH4/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;23-14-4-2-12(3-5-14)8-13-9-27-17-18-16(13)28-10-22(24,25)11-29(18)21(33)15(19(17)31)20(32)26-6-1-7-30;;/h3-10,12,37H,2,11,13-14H2,1H3;2-5,9,28,30-31H,1,6-8,10-11H2,(H,26,32);2*1H4
• InChIKey: AWIHPTGFSFDOPO-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 235.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.46
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 157250913) is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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.O=C(NCCCO)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-(3-hydroxypropyl)-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 AWIHPTGFSFDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O6.C22H21F3N4O4.2CH4/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;23-14-4-2-12(3-5-14)8-13-9-27-17-18-16(13)28-10-22(24,25)11-29(18)21(33)15(19(17)31)20(32)26-6-1-7-30;;/h3-10,12,37H,2,11,13-14H2,1H3;2-5,9,28,30-31H,1,6-8,10-11H2,(H,26,32);2*1H4.

What are the key properties of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 1094.46 g/mol, XLogP of 7.87, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-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 157250913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).