6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid

C29H27FN2O5 — CID 134603936

About 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid

6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 134603936) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid
• PubChem CID: 134603936
• Molecular Formula: C29H27FN2O5
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.19
• IUPAC Name: 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid
• SMILES: COc1c(N2CC[C@@H](CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3cccc(-c4ccccc4)c3)c12
• InChI: InChI=1S/C29H27FN2O5/c1-37-28-25-22(13-24(30)26(28)31-11-10-19(15-31)17-33)27(34)23(29(35)36)16-32(25)14-18-6-5-9-21(12-18)20-7-3-2-4-8-20/h2-9,12-13,16,19,33H,10-11,14-15,17H2,1H3,(H,35,36)/t19-/m1/s1
• InChIKey: JVTSDUBLGPCLTO-LJQANCHMSA-N
• XLogP: 4.38
• TPSA: 92.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid (CID 134603936) is 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid is COc1c(N2CC[C@@H](CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3cccc(-c4ccccc4)c3)c12.

What is the InChIKey of 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The InChIKey is JVTSDUBLGPCLTO-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-37-28-25-22(13-24(30)26(28)31-11-10-19(15-31)17-33)27(34)23(29(35)36)16-32(25)14-18-6-5-9-21(12-18)20-7-3-2-4-8-20/h2-9,12-13,16,19,33H,10-11,14-15,17H2,1H3,(H,35,36)/t19-/m1/s1.

What are the key properties of 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid?

6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 502.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 134603936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).