5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

C31H28F2N2O4 — CID 90096261

About 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 90096261) has the molecular formula C31H28F2N2O4 and a molecular weight of 530.57 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
• PubChem CID: 90096261
• Molecular Formula: C31H28F2N2O4
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.20
• IUPAC Name: 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
• SMILES: O=C(O)CCCCc1cc2cc(C(=O)N[C@@H]3CCCc4cc(F)ccc43)ccc2c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C31H28F2N2O4/c32-22-9-12-24(13-10-22)35-25(5-1-2-7-29(36)37)18-21-16-20(8-14-27(21)31(35)39)30(38)34-28-6-3-4-19-17-23(33)11-15-26(19)28/h8-18,28H,1-7H2,(H,34,38)(H,36,37)/t28-/m1/s1
• InChIKey: GMTWJEZQOQMIRZ-MUUNZHRXSA-N
• XLogP: 5.87
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

The IUPAC name of 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (CID 90096261) is 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

The canonical SMILES for 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)N[C@@H]3CCCc4cc(F)ccc43)ccc2c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

The InChIKey is GMTWJEZQOQMIRZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28F2N2O4/c32-22-9-12-24(13-10-22)35-25(5-1-2-7-29(36)37)18-21-16-20(8-14-27(21)31(35)39)30(38)34-28-6-3-4-19-17-23(33)11-15-26(19)28/h8-18,28H,1-7H2,(H,34,38)(H,36,37)/t28-/m1/s1.

What are the key properties of 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 530.57 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluorophenyl)-6-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90096261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).