2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile

C16H15ClFN3O2 — CID 19875204

IUPAC2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile
SMILESCOc1cc(-n2c(C#N)c3n(c2=O)CCCCC3)c(F)cc1Cl
InChIInChI=1S/C16H15ClFN3O2/c1-23-15-8-13(11(18)7-10(15)17)21-14(9-19)12-5-3-2-4-6-20(12)16(21)22/h7-8H,2-6H2,1H3
InChIKeyKKVBILHPXMCYJB-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.04
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile

2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile (PubChem CID 19875204) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile
PubChem CID19875204
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile
SMILESCOc1cc(-n2c(C#N)c3n(c2=O)CCCCC3)c(F)cc1Cl
InChIInChI=1S/C16H15ClFN3O2/c1-23-15-8-13(11(18)7-10(15)17)21-14(9-19)12-5-3-2-4-6-20(12)16(21)22/h7-8H,2-6H2,1H3
InChIKeyKKVBILHPXMCYJB-UHFFFAOYSA-N
XLogP3.04
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile?
The IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile (CID 19875204) is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile is COc1cc(-n2c(C#N)c3n(c2=O)CCCCC3)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile?
The InChIKey is KKVBILHPXMCYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-23-15-8-13(11(18)7-10(15)17)21-14(9-19)12-5-3-2-4-6-20(12)16(21)22/h7-8H,2-6H2,1H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile?
2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile has a molecular weight of 335.77 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonitrile is sourced from PubChem (CID 19875204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).