6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one

C18H20N2O — CID 163433333

IUPAC6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one
SMILESCc1cccc(-c2ccc3c(n2)NCCC(C)(C)C3=O)c1
InChIInChI=1S/C18H20N2O/c1-12-5-4-6-13(11-12)15-8-7-14-16(21)18(2,3)9-10-19-17(14)20-15/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyASJCCVRTXMLBKQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.08
Rot. Bonds1

About 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one

6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one (PubChem CID 163433333) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one.

Molecular Properties

Compound Name6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one
PubChem CID163433333
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one
SMILESCc1cccc(-c2ccc3c(n2)NCCC(C)(C)C3=O)c1
InChIInChI=1S/C18H20N2O/c1-12-5-4-6-13(11-12)15-8-7-14-16(21)18(2,3)9-10-19-17(14)20-15/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyASJCCVRTXMLBKQ-UHFFFAOYSA-N
XLogP4.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one?
The IUPAC name of 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one (CID 163433333) is 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one.
What is the SMILES notation for 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one?
The canonical SMILES for 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one is Cc1cccc(-c2ccc3c(n2)NCCC(C)(C)C3=O)c1.
What is the InChIKey of 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one?
The InChIKey is ASJCCVRTXMLBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12-5-4-6-13(11-12)15-8-7-14-16(21)18(2,3)9-10-19-17(14)20-15/h4-8,11H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one?
6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one has a molecular weight of 280.37 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(3-methylphenyl)-8,9-dihydro-7H-pyrido[2,3-b]azepin-5-one is sourced from PubChem (CID 163433333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).