5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid

C30H26FN3O5 — CID 90095975

IUPAC5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CC(=O)Nc4ccccc43)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O5/c31-20-10-12-21(13-11-20)34-22(5-1-4-8-28(36)37)16-19-15-18(9-14-23(19)30(34)39)29(38)33-26-17-27(35)32-25-7-3-2-6-24(25)26/h2-3,6-7,9-16,26H,1,4-5,8,17H2,(H,32,35)(H,33,38)(H,36,37)
InChIKeyHPLQSJVMVJAUFE-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.74
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid

5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid (PubChem CID 90095975) has the molecular formula C30H26FN3O5 and a molecular weight of 527.55 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid
PubChem CID90095975
Molecular FormulaC30H26FN3O5
Molecular Weight527.55 g/mol
Exact Mass527.19
IUPAC Name5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CC(=O)Nc4ccccc43)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O5/c31-20-10-12-21(13-11-20)34-22(5-1-4-8-28(36)37)16-19-15-18(9-14-23(19)30(34)39)29(38)33-26-17-27(35)32-25-7-3-2-6-24(25)26/h2-3,6-7,9-16,26H,1,4-5,8,17H2,(H,32,35)(H,33,38)(H,36,37)
InChIKeyHPLQSJVMVJAUFE-UHFFFAOYSA-N
XLogP4.74
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid (CID 90095975) is 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)NC3CC(=O)Nc4ccccc43)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid?
The InChIKey is HPLQSJVMVJAUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O5/c31-20-10-12-21(13-11-20)34-22(5-1-4-8-28(36)37)16-19-15-18(9-14-23(19)30(34)39)29(38)33-26-17-27(35)32-25-7-3-2-6-24(25)26/h2-3,6-7,9-16,26H,1,4-5,8,17H2,(H,32,35)(H,33,38)(H,36,37).
What are the key properties of 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid?
5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid has a molecular weight of 527.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90095975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).