2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one

C18H16N2O — CID 177305743

IUPAC2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one
SMILESCc1cccc(C#Cc2ccc3c(n2)CCCNC3=O)c1
InChIInChI=1S/C18H16N2O/c1-13-4-2-5-14(12-13)7-8-15-9-10-16-17(20-15)6-3-11-19-18(16)21/h2,4-5,9-10,12H,3,6,11H2,1H3,(H,19,21)
InChIKeyZRSJGNLNQSXTTC-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.47
Rot. Bonds

About 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one

2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one (PubChem CID 177305743) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one
PubChem CID177305743
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one
SMILESCc1cccc(C#Cc2ccc3c(n2)CCCNC3=O)c1
InChIInChI=1S/C18H16N2O/c1-13-4-2-5-14(12-13)7-8-15-9-10-16-17(20-15)6-3-11-19-18(16)21/h2,4-5,9-10,12H,3,6,11H2,1H3,(H,19,21)
InChIKeyZRSJGNLNQSXTTC-UHFFFAOYSA-N
XLogP2.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]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 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one?
The IUPAC name of 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one (CID 177305743) is 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one.
What is the SMILES notation for 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one?
The canonical SMILES for 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one is Cc1cccc(C#Cc2ccc3c(n2)CCCNC3=O)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one?
The InChIKey is ZRSJGNLNQSXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13-4-2-5-14(12-13)7-8-15-9-10-16-17(20-15)6-3-11-19-18(16)21/h2,4-5,9-10,12H,3,6,11H2,1H3,(H,19,21).
What are the key properties of 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one?
2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one has a molecular weight of 276.34 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[3,2-c]azepin-5-one is sourced from PubChem (CID 177305743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).