3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile

C19H18N4O — CID 70317903

IUPAC3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile
SMILESCc1oncc1-c1cc(C#N)ccc1C1CCCCc2cncn21
InChIInChI=1S/C19H18N4O/c1-13-18(11-22-24-13)17-8-14(9-20)6-7-16(17)19-5-3-2-4-15-10-21-12-23(15)19/h6-8,10-12,19H,2-5H2,1H3
InChIKeyOARINCPHDLLKOP-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.03
Rot. Bonds2

About 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile

3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile (PubChem CID 70317903) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile
PubChem CID70317903
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile
SMILESCc1oncc1-c1cc(C#N)ccc1C1CCCCc2cncn21
InChIInChI=1S/C19H18N4O/c1-13-18(11-22-24-13)17-8-14(9-20)6-7-16(17)19-5-3-2-4-15-10-21-12-23(15)19/h6-8,10-12,19H,2-5H2,1H3
InChIKeyOARINCPHDLLKOP-UHFFFAOYSA-N
XLogP4.03
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
The IUPAC name of 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile (CID 70317903) is 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile.
What is the SMILES notation for 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
The canonical SMILES for 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile is Cc1oncc1-c1cc(C#N)ccc1C1CCCCc2cncn21.
What is the InChIKey of 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
The InChIKey is OARINCPHDLLKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-13-18(11-22-24-13)17-8-14(9-20)6-7-16(17)19-5-3-2-4-15-10-21-12-23(15)19/h6-8,10-12,19H,2-5H2,1H3.
What are the key properties of 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2-oxazol-4-yl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile is sourced from PubChem (CID 70317903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).