2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C15H17N3O — CID 72933816

IUPAC2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCc1ccc(C)c(-c2nc3c([nH]2)CCCNC3=O)c1
InChIInChI=1S/C15H17N3O/c1-9-5-6-10(2)11(8-9)14-17-12-4-3-7-16-15(19)13(12)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIDDDSUKWHGLTIX-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.37
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72933816) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72933816
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCc1ccc(C)c(-c2nc3c([nH]2)CCCNC3=O)c1
InChIInChI=1S/C15H17N3O/c1-9-5-6-10(2)11(8-9)14-17-12-4-3-7-16-15(19)13(12)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIDDDSUKWHGLTIX-UHFFFAOYSA-N
XLogP2.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72933816) is 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is Cc1ccc(C)c(-c2nc3c([nH]2)CCCNC3=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is IDDDSUKWHGLTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-9-5-6-10(2)11(8-9)14-17-12-4-3-7-16-15(19)13(12)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 255.32 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72933816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).