4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile

C27H29N5O — CID 90030508

IUPAC4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H29N5O/c1-17-12-18(2)23(13-22(17)26-29-24-8-10-31(3)11-9-25(24)30-26)27(33)32-15-21(16-32)20-6-4-19(14-28)5-7-20/h4-7,12-13,21H,8-11,15-16H2,1-3H3,(H,29,30)
InChIKeyTVWIPEIGOLZWKK-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.84
Rot. Bonds3

About 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile

4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90030508) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90030508
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H29N5O/c1-17-12-18(2)23(13-22(17)26-29-24-8-10-31(3)11-9-25(24)30-26)27(33)32-15-21(16-32)20-6-4-19(14-28)5-7-20/h4-7,12-13,21H,8-11,15-16H2,1-3H3,(H,29,30)
InChIKeyTVWIPEIGOLZWKK-UHFFFAOYSA-N
XLogP3.84
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile (CID 90030508) is 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile is Cc1cc(C)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is TVWIPEIGOLZWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-17-12-18(2)23(13-22(17)26-29-24-8-10-31(3)11-9-25(24)30-26)27(33)32-15-21(16-32)20-6-4-19(14-28)5-7-20/h4-7,12-13,21H,8-11,15-16H2,1-3H3,(H,29,30).
What are the key properties of 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 439.56 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dimethyl-5-(6-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90030508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).