3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C21H16ClFN4O — CID 155555895

IUPAC3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCN(Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H16ClFN4O/c1-26(12-15-16(22)5-4-6-17(15)23)11-13-9-20(28)27-19-8-3-2-7-18(19)25-21(27)14(13)10-24/h2-9,25H,11-12H2,1H3
InChIKeyIXNHKLLSMAQFAO-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.08
Rot. Bonds4

About 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 155555895) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID155555895
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCN(Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H16ClFN4O/c1-26(12-15-16(22)5-4-6-17(15)23)11-13-9-20(28)27-19-8-3-2-7-18(19)25-21(27)14(13)10-24/h2-9,25H,11-12H2,1H3
InChIKeyIXNHKLLSMAQFAO-UHFFFAOYSA-N
XLogP4.08
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 155555895) is 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CN(Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is IXNHKLLSMAQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-26(12-15-16(22)5-4-6-17(15)23)11-13-9-20(28)27-19-8-3-2-7-18(19)25-21(27)14(13)10-24/h2-9,25H,11-12H2,1H3.
What are the key properties of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 394.84 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 155555895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).