4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one

C17H12Cl2FN3O3 — CID 166055733

IUPAC4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C17H12Cl2FN3O3/c1-8(2)9-5-3-4-6-12(9)22-16-10(7-11(20)15(19)21-16)13(18)14(17(22)24)23(25)26/h3-8H,1-2H3
InChIKeyNILUCBPCHRYZPP-UHFFFAOYSA-N
MW396.21 g/mol
LogP4.86
Rot. Bonds3

About 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one

4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one (PubChem CID 166055733) has the molecular formula C17H12Cl2FN3O3 and a molecular weight of 396.21 g/mol. Its IUPAC name is 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one
PubChem CID166055733
Molecular FormulaC17H12Cl2FN3O3
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C17H12Cl2FN3O3/c1-8(2)9-5-3-4-6-12(9)22-16-10(7-11(20)15(19)21-16)13(18)14(17(22)24)23(25)26/h3-8H,1-2H3
InChIKeyNILUCBPCHRYZPP-UHFFFAOYSA-N
XLogP4.86
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-Dichloro-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one
CID 146234973
4,7-Dichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235042
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254463
4,7-Dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one
CID 159211927
4,5,7-Trichloro-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 160793216
4,5,7-Trichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 162116715
4,7-Dichloro-1-(2,6-dimethylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 163377959
tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate
CID 166056625
4,7-Dichloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167080406
4-Amino-7-chloro-6-fluoro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167080503
4,7-Dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 167376878
4,7-Dichloro-1-[2,6-di(propan-2-yl)phenyl]-6-fluoro-8-oxidopyrido[2,3-d]pyrimidin-8-ium-2-one
CID 167376922

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?
The IUPAC name of 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one (CID 166055733) is 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one is CC(C)c1ccccc1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)nc21.
What is the InChIKey of 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?
The InChIKey is NILUCBPCHRYZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN3O3/c1-8(2)9-5-3-4-6-12(9)22-16-10(7-11(20)15(19)21-16)13(18)14(17(22)24)23(25)26/h3-8H,1-2H3.
What are the key properties of 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one?
4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one has a molecular weight of 396.21 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-6-fluoro-3-nitro-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 166055733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).