7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one

C26H22N2O — CID 157214452

IUPAC7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one
SMILESCc1cccc(C#Cc2cccc(C3=Nc4cc(C)c(C)cc4CC(=O)C3)c2)n1
InChIInChI=1S/C26H22N2O/c1-17-12-22-15-24(29)16-26(28-25(22)13-18(17)2)21-8-5-7-20(14-21)10-11-23-9-4-6-19(3)27-23/h4-9,12-14H,15-16H2,1-3H3
InChIKeyXRKDPCJEVAGZDM-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.04
Rot. Bonds1

About 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one

7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one (PubChem CID 157214452) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one.

Molecular Properties

Compound Name7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one
PubChem CID157214452
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one
SMILESCc1cccc(C#Cc2cccc(C3=Nc4cc(C)c(C)cc4CC(=O)C3)c2)n1
InChIInChI=1S/C26H22N2O/c1-17-12-22-15-24(29)16-26(28-25(22)13-18(17)2)21-8-5-7-20(14-21)10-11-23-9-4-6-19(3)27-23/h4-9,12-14H,15-16H2,1-3H3
InChIKeyXRKDPCJEVAGZDM-UHFFFAOYSA-N
XLogP5.04
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one?
The IUPAC name of 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one (CID 157214452) is 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one.
What is the SMILES notation for 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one?
The canonical SMILES for 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one is Cc1cccc(C#Cc2cccc(C3=Nc4cc(C)c(C)cc4CC(=O)C3)c2)n1.
What is the InChIKey of 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one?
The InChIKey is XRKDPCJEVAGZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-17-12-22-15-24(29)16-26(28-25(22)13-18(17)2)21-8-5-7-20(14-21)10-11-23-9-4-6-19(3)27-23/h4-9,12-14H,15-16H2,1-3H3.
What are the key properties of 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one?
7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one has a molecular weight of 378.48 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-3,5-dihydro-1-benzazepin-4-one is sourced from PubChem (CID 157214452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).