7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H24FN5O4 — CID 87801892

About 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 87801892) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 87801892
• Molecular Formula: C20H24FN5O4
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.18
• IUPAC Name: 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN
• InChI: InChI=1S/C20H24FN5O4/c1-3-30-24-15-8-25(10-20(15,2)9-22)18-14(21)6-12-16(27)13(19(28)29)7-26(11-4-5-11)17(12)23-18/h6-7,11H,3-5,8-10,22H2,1-2H3,(H,28,29)/b24-15-
• InChIKey: WCBKYXVRXFJXEU-IWIPYMOSSA-N
• XLogP: 1.75
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 87801892) is 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN.

What is the InChIKey of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is WCBKYXVRXFJXEU-IWIPYMOSSA-N. The full InChI is InChI=1S/C20H24FN5O4/c1-3-30-24-15-8-25(10-20(15,2)9-22)18-14(21)6-12-16(27)13(19(28)29)7-26(11-4-5-11)17(12)23-18/h6-7,11H,3-5,8-10,22H2,1-2H3,(H,28,29)/b24-15-.

What are the key properties of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 87801892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).