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

C29H33N5O — CID 90066847

IUPAC4-[1-[2,4-dimethyl-5-(6-propan-2-yl-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(C)C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C29H33N5O/c1-18(2)33-11-9-26-27(10-12-33)32-28(31-26)24-14-25(20(4)13-19(24)3)29(35)34-16-23(17-34)22-7-5-21(15-30)6-8-22/h5-8,13-14,18,23H,9-12,16-17H2,1-4H3,(H,31,32)
InChIKeyXENJRPGAUMXLKJ-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.61
Rot. Bonds4

About 4-[1-[2,4-dimethyl-5-(6-propan-2-yl-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-propan-2-yl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90066847) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-(6-propan-2-yl-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-propan-2-yl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile
PubChem CID90066847
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name4-[1-[2,4-dimethyl-5-(6-propan-2-yl-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(C)C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C29H33N5O/c1-18(2)33-11-9-26-27(10-12-33)32-28(31-26)24-14-25(20(4)13-19(24)3)29(35)34-16-23(17-34)22-7-5-21(15-30)6-8-22/h5-8,13-14,18,23H,9-12,16-17H2,1-4H3,(H,31,32)
InChIKeyXENJRPGAUMXLKJ-UHFFFAOYSA-N
XLogP4.61
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-(6-propan-2-yl-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-propan-2-yl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile (CID 90066847) is 4-[1-[2,4-dimethyl-5-(6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-(6-propan-2-yl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is XENJRPGAUMXLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-18(2)33-11-9-26-27(10-12-33)32-28(31-26)24-14-25(20(4)13-19(24)3)29(35)34-16-23(17-34)22-7-5-21(15-30)6-8-22/h5-8,13-14,18,23H,9-12,16-17H2,1-4H3,(H,31,32).
What are the key properties of 4-[1-[2,4-dimethyl-5-(6-propan-2-yl-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-propan-2-yl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 467.62 g/mol, XLogP of 4.61, 4 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-propan-2-yl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90066847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).