4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine

C13H17NO — CID 86093974

IUPAC4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine
SMILESCC1=COCCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-12-11-15-9-5-8-14(12)10-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10H2,1H3
InChIKeyOQIKXCJRKAPLNF-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.77
Rot. Bonds2

About 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine

4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine (PubChem CID 86093974) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine.

Molecular Properties

Compound Name4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine
PubChem CID86093974
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine
SMILESCC1=COCCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-12-11-15-9-5-8-14(12)10-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10H2,1H3
InChIKeyOQIKXCJRKAPLNF-UHFFFAOYSA-N
XLogP2.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-1,4-oxazepan-3-one
CID 46318286
1-benzyl-7-methyl-2,3-dihydroindole
CID 11020518
4-benzyl-3-ethyl-5-methyl-2,3-dihydro-1,4-oxazine
CID 11600978
1-benzylpyrrolidine;propane
CID 143692089
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(3E)-3-(1-benzylazepan-2-ylidene)oxolan-2-one
CID 10061751
(1S,10R)-8-benzyl-10-methyl-2-oxa-8-azabicyclo[8.1.0]undecan-9-one
CID 132528251
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
1-benzylazepane
CID 10954328
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-benzylpyrrolidin-2-one;methyl formate
CID 143754063

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine?
The IUPAC name of 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine (CID 86093974) is 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine.
What is the SMILES notation for 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine?
The canonical SMILES for 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine is CC1=COCCCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine?
The InChIKey is OQIKXCJRKAPLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-12-11-15-9-5-8-14(12)10-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10H2,1H3.
What are the key properties of 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine?
4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine has a molecular weight of 203.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyl-6,7-dihydro-5H-1,4-oxazepine is sourced from PubChem (CID 86093974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).