2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine

C23H21N — CID 174397371

IUPAC2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine
SMILESCc1cc2c(c(C3=CC=CC=CN3)c1C)C=C(c1ccccc1)C2
InChIInChI=1S/C23H21N/c1-16-13-20-14-19(18-9-5-3-6-10-18)15-21(20)23(17(16)2)22-11-7-4-8-12-24-22/h3-13,15,24H,14H2,1-2H3
InChIKeyOVEBRBMMEZVLRN-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.41
Rot. Bonds2

About 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine

2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine (PubChem CID 174397371) has the molecular formula C23H21N and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine.

Molecular Properties

Compound Name2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine
PubChem CID174397371
Molecular FormulaC23H21N
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC Name2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine
SMILESCc1cc2c(c(C3=CC=CC=CN3)c1C)C=C(c1ccccc1)C2
InChIInChI=1S/C23H21N/c1-16-13-20-14-19(18-9-5-3-6-10-18)15-21(20)23(17(16)2)22-11-7-4-8-12-24-22/h3-13,15,24H,14H2,1-2H3
InChIKeyOVEBRBMMEZVLRN-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine?
The IUPAC name of 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine (CID 174397371) is 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine.
What is the SMILES notation for 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine?
The canonical SMILES for 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine is Cc1cc2c(c(C3=CC=CC=CN3)c1C)C=C(c1ccccc1)C2.
What is the InChIKey of 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine?
The InChIKey is OVEBRBMMEZVLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N/c1-16-13-20-14-19(18-9-5-3-6-10-18)15-21(20)23(17(16)2)22-11-7-4-8-12-24-22/h3-13,15,24H,14H2,1-2H3.
What are the key properties of 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine?
2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine has a molecular weight of 311.43 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-2-phenyl-1H-inden-4-yl)-1H-azepine is sourced from PubChem (CID 174397371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).