1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone

C18H26N2O2 — CID 98896784

IUPAC1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CCN(Cc3ccc(C)c(C)c3)C[C@@H]21
InChIInChI=1S/C18H26N2O2/c1-13-4-5-16(10-14(13)2)11-19-7-6-18-17(12-19)20(15(3)21)8-9-22-18/h4-5,10,17-18H,6-9,11-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyGALYKZVUCVQQJF-ROUUACIJSA-N
MW302.42 g/mol
LogP2.13
Rot. Bonds2

About 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone

1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (PubChem CID 98896784) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
PubChem CID98896784
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CCN(Cc3ccc(C)c(C)c3)C[C@@H]21
InChIInChI=1S/C18H26N2O2/c1-13-4-5-16(10-14(13)2)11-19-7-6-18-17(12-19)20(15(3)21)8-9-22-18/h4-5,10,17-18H,6-9,11-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyGALYKZVUCVQQJF-ROUUACIJSA-N
XLogP2.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone with MolForge

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Related Compounds

1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955
1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896503
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
4-[(4-fluoro-3-methylphenyl)methyl]morpholine-2-carboxylic acid
CID 65067073
tert-butyl N-[[(2S)-4-[(3,4-dimethylphenyl)methyl]morpholin-2-yl]methyl]carbamate
CID 143491953
1-[(3,4-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770442
1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56753999
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
1-[(4aS,9aS)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97403336
1-[1-[(3,4-dimethylphenyl)methyl]azetidin-3-yl]propan-1-one
CID 176929990
2-[2-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124960473
2-amino-2-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]acetic acid
CID 83982741

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (CID 98896784) is 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is CC(=O)N1CCO[C@H]2CCN(Cc3ccc(C)c(C)c3)C[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The InChIKey is GALYKZVUCVQQJF-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-4-5-16(10-14(13)2)11-19-7-6-18-17(12-19)20(15(3)21)8-9-22-18/h4-5,10,17-18H,6-9,11-12H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is sourced from PubChem (CID 98896784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).