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

C26H23FN6O4 — CID 142664025

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

7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142664025) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142664025
• Molecular Formula: C26H23FN6O4
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.18
• IUPAC Name: 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C/N=C/c1ccc(C#N)cc1
• InChI: InChI=1S/C26H23FN6O4/c1-37-31-22-14-32(12-17(22)11-29-10-16-4-2-15(9-28)3-5-16)25-21(27)8-19-23(34)20(26(35)36)13-33(18-6-7-18)24(19)30-25/h2-5,8,10,13,17-18H,6-7,11-12,14H2,1H3,(H,35,36)/b29-10+,31-22?
• InChIKey: FVICIEAFLIDZDN-QDBMDRDQSA-N
• XLogP: 3.00
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 142664025) is 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C/N=C/c1ccc(C#N)cc1.

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

The InChIKey is FVICIEAFLIDZDN-QDBMDRDQSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-37-31-22-14-32(12-17(22)11-29-10-16-4-2-15(9-28)3-5-16)25-21(27)8-19-23(34)20(26(35)36)13-33(18-6-7-18)24(19)30-25/h2-5,8,10,13,17-18H,6-7,11-12,14H2,1H3,(H,35,36)/b29-10+,31-22?.

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

7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 502.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[(4-cyanophenyl)methylideneamino]methyl]-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142664025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).