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

C23H28FN5O4 — CID 127036349

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

1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 127036349) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 127036349
• Molecular Formula: C23H28FN5O4
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.21
• IUPAC Name: 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-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)CNC1CC1
• InChI: InChI=1S/C23H28FN5O4/c1-3-33-27-18-10-28(12-23(18,2)11-25-13-4-5-13)21-17(24)8-15-19(30)16(22(31)32)9-29(14-6-7-14)20(15)26-21/h8-9,13-14,25H,3-7,10-12H2,1-2H3,(H,31,32)/b27-18-
• InChIKey: DCUVVXAKVKGECK-IMRQLAEWSA-N
• XLogP: 2.54
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	2.54
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 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 127036349) is 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-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)CNC1CC1.

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

The InChIKey is DCUVVXAKVKGECK-IMRQLAEWSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-3-33-27-18-10-28(12-23(18,2)11-25-13-4-5-13)21-17(24)8-15-19(30)16(22(31)32)9-29(14-6-7-14)20(15)26-21/h8-9,13-14,25H,3-7,10-12H2,1-2H3,(H,31,32)/b27-18-.

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

1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-ethoxyimino-3-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 127036349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).