N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C22H20N4O — CID 39899386

IUPACN-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)c1
InChIInChI=1S/C22H20N4O/c23-15-16-8-7-11-18(14-16)24-22(27)20-19-12-5-2-6-13-26(19)21(25-20)17-9-3-1-4-10-17/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,24,27)
InChIKeyCKRFTROFKFVFDI-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.40
Rot. Bonds3

About N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 39899386) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID39899386
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC NameN-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)c1
InChIInChI=1S/C22H20N4O/c23-15-16-8-7-11-18(14-16)24-22(27)20-19-12-5-2-6-13-26(19)21(25-20)17-9-3-1-4-10-17/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,24,27)
InChIKeyCKRFTROFKFVFDI-UHFFFAOYSA-N
XLogP4.40
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 32582827
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 38750294
N-(3-cyanophenyl)-1-(morpholine-4-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 109075405
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912005
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55795789
1-N,3-N-diphenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077427
6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854430
N-(3-cyanophenyl)-2-phenyl-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 112852927
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 31954921
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904944
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55788254
azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 39899386) is N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is N#Cc1cccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is CKRFTROFKFVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c23-15-16-8-7-11-18(14-16)24-22(27)20-19-12-5-2-6-13-26(19)21(25-20)17-9-3-1-4-10-17/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,24,27).
What are the key properties of N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 39899386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).