3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

C18H21NO — CID 106364233

IUPAC3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESc1ccc2c(C3CNC4CCCC4CO3)cccc2c1
InChIInChI=1S/C18H21NO/c1-2-8-15-13(5-1)6-3-9-16(15)18-11-19-17-10-4-7-14(17)12-20-18/h1-3,5-6,8-9,14,17-19H,4,7,10-12H2
InChIKeyPWFKDXUBWYPULG-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.67
Rot. Bonds1

About 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (PubChem CID 106364233) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.

Molecular Properties

Compound Name3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
PubChem CID106364233
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESc1ccc2c(C3CNC4CCCC4CO3)cccc2c1
InChIInChI=1S/C18H21NO/c1-2-8-15-13(5-1)6-3-9-16(15)18-11-19-17-10-4-7-14(17)12-20-18/h1-3,5-6,8-9,14,17-19H,4,7,10-12H2
InChIKeyPWFKDXUBWYPULG-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-naphthalen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364271
3-(2,4-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364242
3-(2,4-dichlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 114179159
3-(2,4-dimethylphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364353
3-(2,5-dimethylphenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 114179150
3-(4-bromophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364172
3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364254
3-(4-chlorophenyl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364252
3-(3-bromophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364318
3-(3-fluorophenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364342
3-(2,4-dimethoxyphenyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364355
(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 11303938

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The IUPAC name of 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (CID 106364233) is 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.
What is the SMILES notation for 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The canonical SMILES for 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is c1ccc2c(C3CNC4CCCC4CO3)cccc2c1.
What is the InChIKey of 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The InChIKey is PWFKDXUBWYPULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-8-15-13(5-1)6-3-9-16(15)18-11-19-17-10-4-7-14(17)12-20-18/h1-3,5-6,8-9,14,17-19H,4,7,10-12H2.
What are the key properties of 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine has a molecular weight of 267.37 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is sourced from PubChem (CID 106364233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).