methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate

C14H15NO2 — CID 91287209

IUPACmethyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate
SMILESCOC(=O)C1C=NC(c2ccccc2)=CCC1
InChIInChI=1S/C14H15NO2/c1-17-14(16)12-8-5-9-13(15-10-12)11-6-3-2-4-7-11/h2-4,6-7,9-10,12H,5,8H2,1H3
InChIKeyJHXBCWQCCYSNLB-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.68
Rot. Bonds2

About methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate

methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate (PubChem CID 91287209) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate
PubChem CID91287209
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate
SMILESCOC(=O)C1C=NC(c2ccccc2)=CCC1
InChIInChI=1S/C14H15NO2/c1-17-14(16)12-8-5-9-13(15-10-12)11-6-3-2-4-7-11/h2-4,6-7,9-10,12H,5,8H2,1H3
InChIKeyJHXBCWQCCYSNLB-UHFFFAOYSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 124530326
methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
CID 102218847
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
methyl 2-(phenylcarbamoyl)cyclohex-2-ene-1-carboxylate
CID 11139812
methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate
CID 58517085
methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988
methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 102308433
methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate
CID 134900005
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712

Frequently Asked Questions

What is the IUPAC name of methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate?
The IUPAC name of methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate (CID 91287209) is methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate.
What is the SMILES notation for methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate?
The canonical SMILES for methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate is COC(=O)C1C=NC(c2ccccc2)=CCC1.
What is the InChIKey of methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate?
The InChIKey is JHXBCWQCCYSNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-17-14(16)12-8-5-9-13(15-10-12)11-6-3-2-4-7-11/h2-4,6-7,9-10,12H,5,8H2,1H3.
What are the key properties of methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate?
methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-phenyl-4,5-dihydro-3H-azepine-3-carboxylate is sourced from PubChem (CID 91287209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).