7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H21F3N4O3 — CID 68522369

About 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 68522369) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 68522369
• Molecular Formula: C23H21F3N4O3
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.16
• IUPAC Name: 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(CN)=C1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
• InChI: InChI=1S/C23H21F3N4O3/c1-12(9-27)13-3-2-6-29(10-13)22-18(26)8-15-20(31)16(23(32)33)11-30(21(15)28-22)19-5-4-14(24)7-17(19)25/h4-5,7-8,11H,2-3,6,9-10,27H2,1H3,(H,32,33)
• InChIKey: IFPKZOFDUPPYIQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 68522369) is 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(CN)=C1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.

What is the InChIKey of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is IFPKZOFDUPPYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-12(9-27)13-3-2-6-29(10-13)22-18(26)8-15-20(31)16(23(32)33)11-30(21(15)28-22)19-5-4-14(24)7-17(19)25/h4-5,7-8,11H,2-3,6,9-10,27H2,1H3,(H,32,33).

What are the key properties of 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 458.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 68522369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).