8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C16H10ClFN2O3 — CID 14700556

IUPAC8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C16H10ClFN2O3/c17-11-5-13-7(4-12(11)18)3-9-14(21)10(16(22)23)6-20(8-1-2-8)15(9)19-13/h3-6,8H,1-2H2,(H,22,23)
InChIKeyXGORUAKVELWFLS-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.38
Rot. Bonds2

About 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 14700556) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID14700556
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Name8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3cc(Cl)c(F)cc3cc2c1=O
InChIInChI=1S/C16H10ClFN2O3/c17-11-5-13-7(4-12(11)18)3-9-14(21)10(16(22)23)6-20(8-1-2-8)15(9)19-13/h3-6,8H,1-2H2,(H,22,23)
InChIKeyXGORUAKVELWFLS-UHFFFAOYSA-N
XLogP3.38
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
8-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 67732729
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54113196
1-cyclopropyl-6-fluoro-4-oxo-7-pyrrol-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 70462520
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423819
1-cyclopropyl-7-[fluoro(methyl)amino]-4-oxo-8-piperazin-1-ylbenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 139789986
1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54508638
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
7-(4-amino-2-azabicyclo[3.2.0]heptan-2-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139740905

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 14700556) is 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2nc3cc(Cl)c(F)cc3cc2c1=O.
What is the InChIKey of 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is XGORUAKVELWFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c17-11-5-13-7(4-12(11)18)3-9-14(21)10(16(22)23)6-20(8-1-2-8)15(9)19-13/h3-6,8H,1-2H2,(H,22,23).
What are the key properties of 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 332.72 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 14700556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).