2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone

C15H23NO2 — CID 71940632

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCOC2CCCCC21
InChIInChI=1S/C15H23NO2/c17-15(12-6-2-1-3-7-12)16-10-11-18-14-9-5-4-8-13(14)16/h1-2,12-14H,3-11H2
InChIKeyYYYFYDTXDMTHLX-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.51
Rot. Bonds1

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone (PubChem CID 71940632) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone
PubChem CID71940632
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCOC2CCCCC21
InChIInChI=1S/C15H23NO2/c17-15(12-6-2-1-3-7-12)16-10-11-18-14-9-5-4-8-13(14)16/h1-2,12-14H,3-11H2
InChIKeyYYYFYDTXDMTHLX-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
cyclohex-3-en-1-yl-[9-(cyclopropylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131649758
cyclohex-3-en-1-yl-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 55169525
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 99782883
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 120975238
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40579125
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103978400
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(pyrrolidin-2-yl)methanone
CID 60793290
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one
CID 126800408
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyloxolan-2-yl)methanone
CID 71916803

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone (CID 71940632) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone is O=C(C1CC=CCC1)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone?
The InChIKey is YYYFYDTXDMTHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c17-15(12-6-2-1-3-7-12)16-10-11-18-14-9-5-4-8-13(14)16/h1-2,12-14H,3-11H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone has a molecular weight of 249.35 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone is sourced from PubChem (CID 71940632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).