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

C20H20N2O — CID 56963301

IUPAC8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
SMILESCc1cccc(C#Cc2cnc3c(c2)C(=O)NCC(C)(C)C3)c1
InChIInChI=1S/C20H20N2O/c1-14-5-4-6-15(9-14)7-8-16-10-17-18(21-12-16)11-20(2,3)13-22-19(17)23/h4-6,9-10,12H,11,13H2,1-3H3,(H,22,23)
InChIKeyNKLJSZIVQOYHDO-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.10
Rot. Bonds

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

8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one (PubChem CID 56963301) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one.

Molecular Properties

Compound Name8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
PubChem CID56963301
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
SMILESCc1cccc(C#Cc2cnc3c(c2)C(=O)NCC(C)(C)C3)c1
InChIInChI=1S/C20H20N2O/c1-14-5-4-6-15(9-14)7-8-16-10-17-18(21-12-16)11-20(2,3)13-22-19(17)23/h4-6,9-10,12H,11,13H2,1-3H3,(H,22,23)
InChIKeyNKLJSZIVQOYHDO-UHFFFAOYSA-N
XLogP3.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
The IUPAC name of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one (CID 56963301) is 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one.
What is the SMILES notation for 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
The canonical SMILES for 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one is Cc1cccc(C#Cc2cnc3c(c2)C(=O)NCC(C)(C)C3)c1.
What is the InChIKey of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
The InChIKey is NKLJSZIVQOYHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-14-5-4-6-15(9-14)7-8-16-10-17-18(21-12-16)11-20(2,3)13-22-19(17)23/h4-6,9-10,12H,11,13H2,1-3H3,(H,22,23).
What are the key properties of 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one?
8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one has a molecular weight of 304.39 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one is sourced from PubChem (CID 56963301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).