2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C17H21N3O3 — CID 50958234

IUPAC2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOc1ccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)cc1OC
InChIInChI=1S/C17H21N3O3/c1-17(2)8-11-14(16(21)18-9-17)20-15(19-11)10-5-6-12(22-3)13(7-10)23-4/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyFDFSZFXWOQOEMF-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.41
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50958234) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50958234
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOc1ccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)cc1OC
InChIInChI=1S/C17H21N3O3/c1-17(2)8-11-14(16(21)18-9-17)20-15(19-11)10-5-6-12(22-3)13(7-10)23-4/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyFDFSZFXWOQOEMF-UHFFFAOYSA-N
XLogP2.41
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.41
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)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50958234) is 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is COc1ccc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is FDFSZFXWOQOEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2)8-11-14(16(21)18-9-17)20-15(19-11)10-5-6-12(22-3)13(7-10)23-4/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 315.37 g/mol, XLogP of 2.41, 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)-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50958234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).