N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate

C49H42BrF2N7O9 — CID 157496695

About N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate

N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (PubChem CID 157496695) has the molecular formula C49H42BrF2N7O9 and a molecular weight of 990.81 g/mol. Its IUPAC name is N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• PubChem CID: 157496695
• Molecular Formula: C49H42BrF2N7O9
• Molecular Weight: 990.81 g/mol
• Exact Mass: 989.22
• IUPAC Name: N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.O=C(NC1CC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
• InChI: InChI=1S/C28H23BrFN3O6.C21H19FN4O3/c1-2-39-28(38)20-24(34)22-23(21(29)16(14-31-22)13-15-7-9-17(30)10-8-15)32(27(20)37)11-12-33-25(35)18-5-3-4-6-19(18)26(33)36;22-13-3-1-11(2-4-13)9-12-10-24-17-18-16(12)23-7-8-26(18)21(29)15(19(17)27)20(28)25-14-5-6-14/h3-10,14,20,24,34H,2,11-13H2,1H3;1-4,10,14,23,27H,5-9H2,(H,25,28)
• InChIKey: BXXOCABHYSHUNL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 213.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.81
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

The IUPAC name of N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (CID 157496695) is N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is CCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.O=C(NC1CC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3.

What is the InChIKey of N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

The InChIKey is BXXOCABHYSHUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrFN3O6.C21H19FN4O3/c1-2-39-28(38)20-24(34)22-23(21(29)16(14-31-22)13-15-7-9-17(30)10-8-15)32(27(20)37)11-12-33-25(35)18-5-3-4-6-19(18)26(33)36;22-13-3-1-11(2-4-13)9-12-10-24-17-18-16(12)23-7-8-26(18)21(29)15(19(17)27)20(28)25-14-5-6-14/h3-10,14,20,24,34H,2,11-13H2,1H3;1-4,10,14,23,27H,5-9H2,(H,25,28).

What are the key properties of N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate has a molecular weight of 990.81 g/mol, XLogP of 5.58, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 157496695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).