3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C23H22N6O — CID 32582827

IUPAC3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESO=C(Nc1cccc(-n2cnnc2)c1)c1nc(-c2ccccc2)n2c1CCCCC2
InChIInChI=1S/C23H22N6O/c30-23(26-18-10-7-11-19(14-18)28-15-24-25-16-28)21-20-12-5-2-6-13-29(20)22(27-21)17-8-3-1-4-9-17/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,26,30)
InChIKeyPHXIYOAWSLVIQX-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.11
Rot. Bonds4

About 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 32582827) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID32582827
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESO=C(Nc1cccc(-n2cnnc2)c1)c1nc(-c2ccccc2)n2c1CCCCC2
InChIInChI=1S/C23H22N6O/c30-23(26-18-10-7-11-19(14-18)28-15-24-25-16-28)21-20-12-5-2-6-13-29(20)22(27-21)17-8-3-1-4-9-17/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,26,30)
InChIKeyPHXIYOAWSLVIQX-UHFFFAOYSA-N
XLogP4.11
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 39899386
N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602252
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
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912005
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
1-N,3-N-diphenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077427
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-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 51939879
azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775
3-(4-chlorophenyl)-N-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912086
3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912007

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of 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) is 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is O=C(Nc1cccc(-n2cnnc2)c1)c1nc(-c2ccccc2)n2c1CCCCC2.
What is the InChIKey of 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is PHXIYOAWSLVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c30-23(26-18-10-7-11-19(14-18)28-15-24-25-16-28)21-20-12-5-2-6-13-29(20)22(27-21)17-8-3-1-4-9-17/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H,26,30).
What are the key properties of 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 32582827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).