2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid

C19H17FN2O4 — CID 125149786

About 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid

2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid (PubChem CID 125149786) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid
• PubChem CID: 125149786
• Molecular Formula: C19H17FN2O4
• Molecular Weight: 356.35 g/mol
• Exact Mass: 356.12
• IUPAC Name: 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid
• SMILES: O=C(O)CN(Cc1ccccc1)C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21
• InChI: InChI=1S/C19H17FN2O4/c20-13-6-7-14-15(9-17(23)21-16(14)8-13)19(26)22(11-18(24)25)10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,21,23)(H,24,25)/t15-/m0/s1
• InChIKey: URGOEQJIOBYXEG-HNNXBMFYSA-N
• XLogP: 2.36
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.35
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid (CID 125149786) is 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21.

What is the InChIKey of 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid?

The InChIKey is URGOEQJIOBYXEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c20-13-6-7-14-15(9-17(23)21-16(14)8-13)19(26)22(11-18(24)25)10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,21,23)(H,24,25)/t15-/m0/s1.

What are the key properties of 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid?

2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid has a molecular weight of 356.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 125149786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).