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

C21H24FN5O4 — CID 127035784

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

1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 127035784) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 127035784
• Molecular Formula: C21H24FN5O4
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.18
• IUPAC Name: 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CNC1CC1
• InChI: InChI=1S/C21H24FN5O4/c1-31-25-17-10-26(8-11(17)7-23-12-2-3-12)20-16(22)6-14-18(28)15(21(29)30)9-27(13-4-5-13)19(14)24-20/h6,9,11-13,23H,2-5,7-8,10H2,1H3,(H,29,30)/b25-17-
• InChIKey: SXCCCCMRCJWXIF-UQQQWYQISA-N
• XLogP: 1.76
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	1.76
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-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 127035784) is 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-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-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CNC1CC1.

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

The InChIKey is SXCCCCMRCJWXIF-UQQQWYQISA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-31-25-17-10-26(8-11(17)7-23-12-2-3-12)20-16(22)6-14-18(28)15(21(29)30)9-27(13-4-5-13)19(14)24-20/h6,9,11-13,23H,2-5,7-8,10H2,1H3,(H,29,30)/b25-17-.

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

1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 429.45 g/mol, XLogP of 1.76, 7 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-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 127035784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).