3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile

C14H14N2O3 — CID 134921151

IUPAC3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile
SMILESCOC1=C(C#N)Cc2c(C)cc(OC)cc2C(=O)N1
InChIInChI=1S/C14H14N2O3/c1-8-4-10(18-2)6-12-11(8)5-9(7-15)14(19-3)16-13(12)17/h4,6H,5H2,1-3H3,(H,16,17)
InChIKeyDLULOORYEFWFIE-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.67
Rot. Bonds2

About 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile

3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile (PubChem CID 134921151) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile.

Molecular Properties

Compound Name3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile
PubChem CID134921151
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile
SMILESCOC1=C(C#N)Cc2c(C)cc(OC)cc2C(=O)N1
InChIInChI=1S/C14H14N2O3/c1-8-4-10(18-2)6-12-11(8)5-9(7-15)14(19-3)16-13(12)17/h4,6H,5H2,1-3H3,(H,16,17)
InChIKeyDLULOORYEFWFIE-UHFFFAOYSA-N
XLogP1.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile?
The IUPAC name of 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile (CID 134921151) is 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile.
What is the SMILES notation for 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile?
The canonical SMILES for 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile is COC1=C(C#N)Cc2c(C)cc(OC)cc2C(=O)N1.
What is the InChIKey of 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile?
The InChIKey is DLULOORYEFWFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8-4-10(18-2)6-12-11(8)5-9(7-15)14(19-3)16-13(12)17/h4,6H,5H2,1-3H3,(H,16,17).
What are the key properties of 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile?
3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethoxy-6-methyl-1-oxo-2,5-dihydro-2-benzazepine-4-carbonitrile is sourced from PubChem (CID 134921151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).