1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C26H22F2N4O3 — CID 54113196

IUPAC1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3cc(N4CCNC(c5ccc(F)cc5)C4)c(F)cc3cc2c1=O
InChIInChI=1S/C26H22F2N4O3/c27-16-3-1-14(2-4-16)22-13-31(8-7-29-22)23-11-21-15(10-20(23)28)9-18-24(33)19(26(34)35)12-32(17-5-6-17)25(18)30-21/h1-4,9-12,17,22,29H,5-8,13H2,(H,34,35)
InChIKeyNINLYUFBHCVUNC-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.01
Rot. Bonds4

About 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 54113196) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID54113196
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3cc(N4CCNC(c5ccc(F)cc5)C4)c(F)cc3cc2c1=O
InChIInChI=1S/C26H22F2N4O3/c27-16-3-1-14(2-4-16)22-13-31(8-7-29-22)23-11-21-15(10-20(23)28)9-18-24(33)19(26(34)35)12-32(17-5-6-17)25(18)30-21/h1-4,9-12,17,22,29H,5-8,13H2,(H,34,35)
InChIKeyNINLYUFBHCVUNC-UHFFFAOYSA-N
XLogP4.01
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54508638
1-cyclopropyl-8-(4-ethylpiperazin-1-yl)-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700576
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423649
7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700559
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
8-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 67732729
1-cyclopropyl-7-[fluoro(methyl)amino]-4-oxo-8-piperazin-1-ylbenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 139789986
1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 23313611
1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423706
1-cyclopropyl-6-fluoro-7-[3-(4-methylcyclohexyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 23313604
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423819
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67742795

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 54113196) is 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2nc3cc(N4CCNC(c5ccc(F)cc5)C4)c(F)cc3cc2c1=O.
What is the InChIKey of 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is NINLYUFBHCVUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c27-16-3-1-14(2-4-16)22-13-31(8-7-29-22)23-11-21-15(10-20(23)28)9-18-24(33)19(26(34)35)12-32(17-5-6-17)25(18)30-21/h1-4,9-12,17,22,29H,5-8,13H2,(H,34,35).
What are the key properties of 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 476.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 54113196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).