3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine

C15H21NO — CID 135070526

IUPAC3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
SMILESCC1C(c2ccccc2)OC2CCCCCN21
InChIInChI=1S/C15H21NO/c1-12-15(13-8-4-2-5-9-13)17-14-10-6-3-7-11-16(12)14/h2,4-5,8-9,12,14-15H,3,6-7,10-11H2,1H3
InChIKeyLSZCSKMUNLNJBK-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.35
Rot. Bonds1

About 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine

3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine (PubChem CID 135070526) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine.

Molecular Properties

Compound Name3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
PubChem CID135070526
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
SMILESCC1C(c2ccccc2)OC2CCCCCN21
InChIInChI=1S/C15H21NO/c1-12-15(13-8-4-2-5-9-13)17-14-10-6-3-7-11-16(12)14/h2,4-5,8-9,12,14-15H,3,6-7,10-11H2,1H3
InChIKeyLSZCSKMUNLNJBK-UHFFFAOYSA-N
XLogP3.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-2-cyclohexyl-3-methyl-4-phenyloxetane
CID 100996137
1-methyl-2-phenylazepane
CID 23447707
(5S)-6-methyl-7-phenyl-1-azabicyclo[3.2.0]heptane
CID 53360597
(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 25229090
(2R,3R,6S)-6-methyl-2,3-diphenyloxane
CID 71654456
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 21392987
1-ethyl-2-phenylazepane
CID 59678181
(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 102238187
(2R,3R)-1,2-dimethyl-3-phenylpiperidine
CID 97355864
methylcyclohexane;1-phenylpiperidine
CID 174582589

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
The IUPAC name of 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine (CID 135070526) is 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine.
What is the SMILES notation for 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
The canonical SMILES for 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine is CC1C(c2ccccc2)OC2CCCCCN21.
What is the InChIKey of 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
The InChIKey is LSZCSKMUNLNJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-15(13-8-4-2-5-9-13)17-14-10-6-3-7-11-16(12)14/h2,4-5,8-9,12,14-15H,3,6-7,10-11H2,1H3.
What are the key properties of 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine has a molecular weight of 231.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine is sourced from PubChem (CID 135070526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).