3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine

C17H25NO3 — CID 106364311

IUPAC3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESCOc1ccc(C2CNC3CCCCC3CO2)cc1OC
InChIInChI=1S/C17H25NO3/c1-19-15-8-7-12(9-16(15)20-2)17-10-18-14-6-4-3-5-13(14)11-21-17/h7-9,13-14,17-18H,3-6,10-11H2,1-2H3
InChIKeyANXYLZUNKSFREJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.92
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine

3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (PubChem CID 106364311) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
PubChem CID106364311
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
SMILESCOc1ccc(C2CNC3CCCCC3CO2)cc1OC
InChIInChI=1S/C17H25NO3/c1-19-15-8-7-12(9-16(15)20-2)17-10-18-14-6-4-3-5-13(14)11-21-17/h7-9,13-14,17-18H,3-6,10-11H2,1-2H3
InChIKeyANXYLZUNKSFREJ-UHFFFAOYSA-N
XLogP2.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364201
3-(2,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364355
3-(3-bromophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364318
3-naphthalen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364271
3-(3-fluorophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364342
3-(4-bromophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364172
3-[4-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364340
3-(3,5-difluorophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364310
3-(4-chlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364252
2-(3,4-dimethoxyphenyl)-6-methyl-1,4-oxazepane
CID 65035548
3-[3-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364302
3-(3-chloro-4-fluorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364274

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine (CID 106364311) is 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is COc1ccc(C2CNC3CCCCC3CO2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
The InChIKey is ANXYLZUNKSFREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-19-15-8-7-12(9-16(15)20-2)17-10-18-14-6-4-3-5-13(14)11-21-17/h7-9,13-14,17-18H,3-6,10-11H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine?
3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine has a molecular weight of 291.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine is sourced from PubChem (CID 106364311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).