5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

C30H29FN2O4 — CID 90095415

IUPAC5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O4/c1-20(22-11-14-25(31)15-12-22)32-29(36)23-13-16-27-24(17-23)18-26(9-5-6-10-28(34)35)33(30(27)37)19-21-7-3-2-4-8-21/h2-4,7-8,11-18,20H,5-6,9-10,19H2,1H3,(H,32,36)(H,34,35)/t20-/m1/s1
InChIKeyAZFXWSBDXLUYBV-HXUWFJFHSA-N
MW500.57 g/mol
LogP5.48
Rot. Bonds10

About 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 90095415) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
PubChem CID90095415
Molecular FormulaC30H29FN2O4
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Name5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O4/c1-20(22-11-14-25(31)15-12-22)32-29(36)23-13-16-27-24(17-23)18-26(9-5-6-10-28(34)35)33(30(27)37)19-21-7-3-2-4-8-21/h2-4,7-8,11-18,20H,5-6,9-10,19H2,1H3,(H,32,36)(H,34,35)/t20-/m1/s1
InChIKeyAZFXWSBDXLUYBV-HXUWFJFHSA-N
XLogP5.48
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (CID 90095415) is 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is C[C@@H](NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1.
What is the InChIKey of 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The InChIKey is AZFXWSBDXLUYBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-20(22-11-14-25(31)15-12-22)32-29(36)23-13-16-27-24(17-23)18-26(9-5-6-10-28(34)35)33(30(27)37)19-21-7-3-2-4-8-21/h2-4,7-8,11-18,20H,5-6,9-10,19H2,1H3,(H,32,36)(H,34,35)/t20-/m1/s1.
What are the key properties of 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 500.57 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-benzyl-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90095415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).