2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one

C17H29NO2 — CID 64736989

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(CN2CCOC3CCCCC32)C(C)C1
InChIInChI=1S/C17H29NO2/c1-12-9-13(2)14(16(19)10-12)11-18-7-8-20-17-6-4-3-5-15(17)18/h12-15,17H,3-11H2,1-2H3
InChIKeyRBGXDMRLEDLSMS-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.88
Rot. Bonds2

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one (PubChem CID 64736989) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one
PubChem CID64736989
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(CN2CCOC3CCCCC32)C(C)C1
InChIInChI=1S/C17H29NO2/c1-12-9-13(2)14(16(19)10-12)11-18-7-8-20-17-6-4-3-5-15(17)18/h12-15,17H,3-11H2,1-2H3
InChIKeyRBGXDMRLEDLSMS-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one (CID 64736989) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one is CC1CC(=O)C(CN2CCOC3CCCCC32)C(C)C1.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one?
The InChIKey is RBGXDMRLEDLSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12-9-13(2)14(16(19)10-12)11-18-7-8-20-17-6-4-3-5-15(17)18/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one has a molecular weight of 279.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 64736989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).