[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C13H19N3O2 — CID 129370154

IUPAC[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3CCCC[C@H]32)n[nH]1
InChIInChI=1S/C13H19N3O2/c1-9-8-10(15-14-9)13(17)16-6-7-18-12-5-3-2-4-11(12)16/h8,11-12H,2-7H2,1H3,(H,14,15)/t11-,12+/m1/s1
InChIKeyFXBHYFIUTOJXDZ-NEPJUHHUSA-N
MW249.31 g/mol
LogP1.50
Rot. Bonds1

About [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 129370154) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID129370154
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3CCCC[C@H]32)n[nH]1
InChIInChI=1S/C13H19N3O2/c1-9-8-10(15-14-9)13(17)16-6-7-18-12-5-3-2-4-11(12)16/h8,11-12H,2-7H2,1H3,(H,14,15)/t11-,12+/m1/s1
InChIKeyFXBHYFIUTOJXDZ-NEPJUHHUSA-N
XLogP1.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 133139400
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 62922896
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 95580398
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone
CID 103803711
(5-methyl-1H-pyrazol-3-yl)-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 70778532
6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
CID 97066130
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 94102823
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[6-(methylamino)-2-pyridinyl]methanone
CID 62240164
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 129370154) is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCO[C@H]3CCCC[C@H]32)n[nH]1.
What is the InChIKey of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is FXBHYFIUTOJXDZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-8-10(15-14-9)13(17)16-6-7-18-12-5-3-2-4-11(12)16/h8,11-12H,2-7H2,1H3,(H,14,15)/t11-,12+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 249.31 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 129370154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).