2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C15H17N3O3 — CID 72935852

IUPAC2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccc(-c2nc3c([nH]2)CCCNC3=O)cc1OC
InChIInChI=1S/C15H17N3O3/c1-20-11-6-5-9(8-12(11)21-2)14-17-10-4-3-7-16-15(19)13(10)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOGZJBTGWQFVAJE-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.77
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72935852) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72935852
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccc(-c2nc3c([nH]2)CCCNC3=O)cc1OC
InChIInChI=1S/C15H17N3O3/c1-20-11-6-5-9(8-12(11)21-2)14-17-10-4-3-7-16-15(19)13(10)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOGZJBTGWQFVAJE-UHFFFAOYSA-N
XLogP1.77
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72935852) is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1ccc(-c2nc3c([nH]2)CCCNC3=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is OGZJBTGWQFVAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-20-11-6-5-9(8-12(11)21-2)14-17-10-4-3-7-16-15(19)13(10)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 287.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72935852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).