7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid

C24H26FN3O4 — CID 134814335

About 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid

7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid (PubChem CID 134814335) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
• PubChem CID: 134814335
• Molecular Formula: C24H26FN3O4
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.19
• IUPAC Name: 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
• SMILES: COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(CCc3ccccc3)c12
• InChI: InChI=1S/C24H26FN3O4/c1-32-23-20-17(11-19(25)21(23)27-10-8-16(12-26)13-27)22(29)18(24(30)31)14-28(20)9-7-15-5-3-2-4-6-15/h2-6,11,14,16H,7-10,12-13,26H2,1H3,(H,30,31)/t16-/m0/s1
• InChIKey: YAYJAFAVYIZHBJ-INIZCTEOSA-N
• XLogP: 2.88
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?

The IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid (CID 134814335) is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid is COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(CCc3ccccc3)c12.

What is the InChIKey of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?

The InChIKey is YAYJAFAVYIZHBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-32-23-20-17(11-19(25)21(23)27-10-8-16(12-26)13-27)22(29)18(24(30)31)14-28(20)9-7-15-5-3-2-4-6-15/h2-6,11,14,16H,7-10,12-13,26H2,1H3,(H,30,31)/t16-/m0/s1.

What are the key properties of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?

7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 134814335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).