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2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide

C22H23ClFN3O2 — CID 177192635

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC1CCCC(c2ccc(F)cc2Cl)C1.NC(=O)c1nccc2[nH]ccc(=O)c12
InChIInChI=1S/C13H16ClF.C9H7N3O2/c1-9-3-2-4-10(7-9)12-6-5-11(15)8-13(12)14;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h5-6,8-10H,2-4,7H2,1H3;1-4H,(H2,10,14)(H,11,13)
InChIKeyBWEAEVAGWHTHBQ-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.79
Rot. Bonds2

About 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177192635) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID177192635
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC1CCCC(c2ccc(F)cc2Cl)C1.NC(=O)c1nccc2[nH]ccc(=O)c12
InChIInChI=1S/C13H16ClF.C9H7N3O2/c1-9-3-2-4-10(7-9)12-6-5-11(15)8-13(12)14;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h5-6,8-10H,2-4,7H2,1H3;1-4H,(H2,10,14)(H,11,13)
InChIKeyBWEAEVAGWHTHBQ-UHFFFAOYSA-N
XLogP4.79
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177192635) is 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide is CC1CCCC(c2ccc(F)cc2Cl)C1.NC(=O)c1nccc2[nH]ccc(=O)c12.
What is the InChIKey of 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is BWEAEVAGWHTHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF.C9H7N3O2/c1-9-3-2-4-10(7-9)12-6-5-11(15)8-13(12)14;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h5-6,8-10H,2-4,7H2,1H3;1-4H,(H2,10,14)(H,11,13).
What are the key properties of 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177192635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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