1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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

C62H61ClF6N10O11 — CID 158723405

About 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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

1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 (PubChem CID 158723405) has the molecular formula C62H61ClF6N10O11 and a molecular weight of 1271.67 g/mol. Its IUPAC name is 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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.

Molecular Properties

• Compound Name: 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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
• PubChem CID: 158723405
• Molecular Formula: C62H61ClF6N10O11
• Molecular Weight: 1271.67 g/mol
• Exact Mass: 1270.41
• IUPAC Name: 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.NCCCN1CCCC1=O.O=C(NCCCN1CCCC1=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
• InChI: InChI=1S/C29H21ClF3N3O6.C26H26F3N5O4.C7H14N2O/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;27-17-6-4-15(5-7-17)11-16-12-31-21-22-20(16)32-13-26(28,29)14-34(22)25(38)19(23(21)36)24(37)30-8-2-10-33-9-1-3-18(33)35;8-4-2-6-9-5-1-3-7(9)10/h3-10,12,37H,2,11,13-14H2,1H3;4-7,12,32,36H,1-3,8-11,13-14H2,(H,30,37);1-6,8H2
• InChIKey: IKEUOBFQAQUBRU-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 281.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.67
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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?

The IUPAC name of 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 (CID 158723405) is 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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.

What is the SMILES notation for 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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?

The canonical SMILES for 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.NCCCN1CCCC1=O.O=C(NCCCN1CCCC1=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3.

What is the InChIKey of 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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?

The InChIKey is IKEUOBFQAQUBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O6.C26H26F3N5O4.C7H14N2O/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;27-17-6-4-15(5-7-17)11-16-12-31-21-22-20(16)32-13-26(28,29)14-34(22)25(38)19(23(21)36)24(37)30-8-2-10-33-9-1-3-18(33)35;8-4-2-6-9-5-1-3-7(9)10/h3-10,12,37H,2,11,13-14H2,1H3;4-7,12,32,36H,1-3,8-11,13-14H2,(H,30,37);1-6,8H2.

What are the key properties of 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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?

1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 has a molecular weight of 1271.67 g/mol, XLogP of 7.19, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminopropyl)pyrrolidin-2-one;12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 is sourced from PubChem (CID 158723405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).