5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid

C24H27FN2O4 — CID 131988576

IUPAC5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid
SMILESO=C(O)CCCCN(CCCc1ccccc1)C(=O)C1CC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H27FN2O4/c25-18-11-12-21-19(15-18)20(16-22(28)26-21)24(31)27(13-5-4-10-23(29)30)14-6-9-17-7-2-1-3-8-17/h1-3,7-8,11-12,15,20H,4-6,9-10,13-14,16H2,(H,26,28)(H,29,30)
InChIKeyCTWSLAFSMGNJSI-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.97
Rot. Bonds10

About 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid

5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid (PubChem CID 131988576) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid
PubChem CID131988576
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid
SMILESO=C(O)CCCCN(CCCc1ccccc1)C(=O)C1CC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H27FN2O4/c25-18-11-12-21-19(15-18)20(16-22(28)26-21)24(31)27(13-5-4-10-23(29)30)14-6-9-17-7-2-1-3-8-17/h1-3,7-8,11-12,15,20H,4-6,9-10,13-14,16H2,(H,26,28)(H,29,30)
InChIKeyCTWSLAFSMGNJSI-UHFFFAOYSA-N
XLogP3.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid?
The IUPAC name of 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid (CID 131988576) is 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid?
The canonical SMILES for 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid is O=C(O)CCCCN(CCCc1ccccc1)C(=O)C1CC(=O)Nc2ccc(F)cc21.
What is the InChIKey of 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid?
The InChIKey is CTWSLAFSMGNJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c25-18-11-12-21-19(15-18)20(16-22(28)26-21)24(31)27(13-5-4-10-23(29)30)14-6-9-17-7-2-1-3-8-17/h1-3,7-8,11-12,15,20H,4-6,9-10,13-14,16H2,(H,26,28)(H,29,30).
What are the key properties of 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid?
5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-(3-phenylpropyl)amino]pentanoic acid is sourced from PubChem (CID 131988576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).