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

C13H19N3O2 — CID 62922896

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H19N3O2/c1-9-10(8-14-15-9)13(17)16-6-7-18-12-5-3-2-4-11(12)16/h8,11-12H,2-7H2,1H3,(H,14,15)
InChIKeyWQHUIRFYNOFFIV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.50
Rot. Bonds1

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 62922896) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID62922896
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H19N3O2/c1-9-10(8-14-15-9)13(17)16-6-7-18-12-5-3-2-4-11(12)16/h8,11-12H,2-7H2,1H3,(H,14,15)
InChIKeyWQHUIRFYNOFFIV-UHFFFAOYSA-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 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone with MolForge

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Related Compounds

[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 129486414
[(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
2-[1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546267
[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 129487072
[(3R)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 129487071
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 56817963
[(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
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
(2R)-1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78993916
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-hydrazinyl-6-methyl-3-pyridinyl)methanone
CID 81240062
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone (CID 62922896) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is WQHUIRFYNOFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-10(8-14-15-9)13(17)16-6-7-18-12-5-3-2-4-11(12)16/h8,11-12H,2-7H2,1H3,(H,14,15).
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-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 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 62922896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).