7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one

C13H15NO3 — CID 123870588

IUPAC7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(C)C=C2
InChIInChI=1S/C13H15NO3/c1-14-5-4-9-6-11(16-2)12(17-3)7-10(9)8-13(14)15/h4-7H,8H2,1-3H3
InChIKeySNBSBSFGIKHBLT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.69
Rot. Bonds2

About 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one

7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one (PubChem CID 123870588) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one
PubChem CID123870588
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(C)C=C2
InChIInChI=1S/C13H15NO3/c1-14-5-4-9-6-11(16-2)12(17-3)7-10(9)8-13(14)15/h4-7H,8H2,1-3H3
InChIKeySNBSBSFGIKHBLT-UHFFFAOYSA-N
XLogP1.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one (CID 123870588) is 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(C)C=C2.
What is the InChIKey of 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one?
The InChIKey is SNBSBSFGIKHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14-5-4-9-6-11(16-2)12(17-3)7-10(9)8-13(14)15/h4-7H,8H2,1-3H3.
What are the key properties of 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one has a molecular weight of 233.27 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-methyl-1H-3-benzazepin-2-one is sourced from PubChem (CID 123870588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).