2-methoxy-4-phenyl-4H-azepine

C13H13NO — CID 101410470

IUPAC2-methoxy-4-phenyl-4H-azepine
SMILESCOC1=CC(c2ccccc2)C=CC=N1
InChIInChI=1S/C13H13NO/c1-15-13-10-12(8-5-9-14-13)11-6-3-2-4-7-11/h2-10,12H,1H3
InChIKeyXWXVAPGLBVFUHQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.90
Rot. Bonds2

About 2-methoxy-4-phenyl-4H-azepine

2-methoxy-4-phenyl-4H-azepine (PubChem CID 101410470) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-methoxy-4-phenyl-4H-azepine.

Molecular Properties

Compound Name2-methoxy-4-phenyl-4H-azepine
PubChem CID101410470
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-methoxy-4-phenyl-4H-azepine
SMILESCOC1=CC(c2ccccc2)C=CC=N1
InChIInChI=1S/C13H13NO/c1-15-13-10-12(8-5-9-14-13)11-6-3-2-4-7-11/h2-10,12H,1H3
InChIKeyXWXVAPGLBVFUHQ-UHFFFAOYSA-N
XLogP2.90
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
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1-cyclopenta-2,4-dien-1-yl-3-methoxybenzene
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(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
(4-methoxyphenyl)-phenyliodanium bromide
CID 11058256
6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene
CID 173278090
(3-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 15799127
2-phenyl-2H-indene
CID 24940237
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 142196065

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-phenyl-4H-azepine?
The IUPAC name of 2-methoxy-4-phenyl-4H-azepine (CID 101410470) is 2-methoxy-4-phenyl-4H-azepine.
What is the SMILES notation for 2-methoxy-4-phenyl-4H-azepine?
The canonical SMILES for 2-methoxy-4-phenyl-4H-azepine is COC1=CC(c2ccccc2)C=CC=N1.
What is the InChIKey of 2-methoxy-4-phenyl-4H-azepine?
The InChIKey is XWXVAPGLBVFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-15-13-10-12(8-5-9-14-13)11-6-3-2-4-7-11/h2-10,12H,1H3.
What are the key properties of 2-methoxy-4-phenyl-4H-azepine?
2-methoxy-4-phenyl-4H-azepine has a molecular weight of 199.25 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-phenyl-4H-azepine is sourced from PubChem (CID 101410470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).