7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

C27H18ClFN4O4 — CID 146464093

About 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (PubChem CID 146464093) has the molecular formula C27H18ClFN4O4 and a molecular weight of 516.92 g/mol. Its IUPAC name is 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
• PubChem CID: 146464093
• Molecular Formula: C27H18ClFN4O4
• Molecular Weight: 516.92 g/mol
• Exact Mass: 516.10
• IUPAC Name: 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCC2
• InChI: InChI=1S/C27H18ClFN4O4/c1-13-18(11-30-20-7-4-8-32(24(13)20)27(36)37)17-9-14-10-21(31-12-19(14)22(28)23(17)29)33-25(34)15-5-2-3-6-16(15)26(33)35/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,36,37)
• InChIKey: QPOBIVXEQCXZDJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.92
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

The IUPAC name of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (CID 146464093) is 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

What is the SMILES notation for 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

The canonical SMILES for 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is Cc1c(-c2cc3cc(N4C(=O)c5ccccc5C4=O)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CCC2.

What is the InChIKey of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

The InChIKey is QPOBIVXEQCXZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN4O4/c1-13-18(11-30-20-7-4-8-32(24(13)20)27(36)37)17-9-14-10-21(31-12-19(14)22(28)23(17)29)33-25(34)15-5-2-3-6-16(15)26(33)35/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,36,37).

What are the key properties of 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 516.92 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-chloro-3-(1,3-dioxoisoindol-2-yl)-7-fluoroisoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 146464093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).