1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C23H22F2N4O5 — CID 138556169

About 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 138556169) has the molecular formula C23H22F2N4O5 and a molecular weight of 472.45 g/mol. Its IUPAC name is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 138556169
• Molecular Formula: C23H22F2N4O5
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.16
• IUPAC Name: 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(=O)OCc1cc(F)c(N)cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21
• InChI: InChI=1S/C23H22F2N4O5/c1-11(30)34-10-12-4-16(24)18(27)6-19(12)29-9-15(23(32)33)22(31)14-5-17(25)21(7-20(14)29)28-3-2-13(26)8-28/h4-7,9,13H,2-3,8,10,26-27H2,1H3,(H,32,33)/t13-/m0/s1
• InChIKey: GAVJWWIINMVSAA-ZDUSSCGKSA-N
• XLogP: 2.15
• TPSA: 140.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 138556169) is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(=O)OCc1cc(F)c(N)cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21.

What is the InChIKey of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GAVJWWIINMVSAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F2N4O5/c1-11(30)34-10-12-4-16(24)18(27)6-19(12)29-9-15(23(32)33)22(31)14-5-17(25)21(7-20(14)29)28-3-2-13(26)8-28/h4-7,9,13H,2-3,8,10,26-27H2,1H3,(H,32,33)/t13-/m0/s1.

What are the key properties of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 472.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138556169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).