7-phenyl-3H-azepine

C12H11N — CID 14610143

IUPAC7-phenyl-3H-azepine
SMILESC1=CCC=NC(c2ccccc2)=C1
InChIInChI=1S/C12H11N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1-5,7-10H,6H2
InChIKeyHMTLBCKIXVJAEZ-UHFFFAOYSA-N
MW169.23 g/mol
LogP3.06
Rot. Bonds1

About 7-phenyl-3H-azepine

7-phenyl-3H-azepine (PubChem CID 14610143) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 7-phenyl-3H-azepine.

Molecular Properties

Compound Name7-phenyl-3H-azepine
PubChem CID14610143
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name7-phenyl-3H-azepine
SMILESC1=CCC=NC(c2ccccc2)=C1
InChIInChI=1S/C12H11N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1-5,7-10H,6H2
InChIKeyHMTLBCKIXVJAEZ-UHFFFAOYSA-N
XLogP3.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-3H-azepine?
The IUPAC name of 7-phenyl-3H-azepine (CID 14610143) is 7-phenyl-3H-azepine.
What is the SMILES notation for 7-phenyl-3H-azepine?
The canonical SMILES for 7-phenyl-3H-azepine is C1=CCC=NC(c2ccccc2)=C1.
What is the InChIKey of 7-phenyl-3H-azepine?
The InChIKey is HMTLBCKIXVJAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1-5,7-10H,6H2.
What are the key properties of 7-phenyl-3H-azepine?
7-phenyl-3H-azepine has a molecular weight of 169.23 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-3H-azepine is sourced from PubChem (CID 14610143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).