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

C20H25N3O2 — CID 56817963

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCOC3CCCCC32)cnn1Cc1ccccc1
InChIInChI=1S/C20H25N3O2/c1-15-17(13-21-23(15)14-16-7-3-2-4-8-16)20(24)22-11-12-25-19-10-6-5-9-18(19)22/h2-4,7-8,13,18-19H,5-6,9-12,14H2,1H3
InChIKeyNCJLHOGVPYQXHD-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.02
Rot. Bonds3

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone (PubChem CID 56817963) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone
PubChem CID56817963
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCOC3CCCCC32)cnn1Cc1ccccc1
InChIInChI=1S/C20H25N3O2/c1-15-17(13-21-23(15)14-16-7-3-2-4-8-16)20(24)22-11-12-25-19-10-6-5-9-18(19)22/h2-4,7-8,13,18-19H,5-6,9-12,14H2,1H3
InChIKeyNCJLHOGVPYQXHD-UHFFFAOYSA-N
XLogP3.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-4-(1-benzyl-5-methylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697770
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
(1-benzyl-5-methylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563358
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 62922896
(1-benzyl-5-methylpyrazol-4-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023082
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 119596149
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-ethylsulfonylphenyl)methanone
CID 52655582
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
1-(1-benzyl-5-methylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118733
benzyl 1-(1-benzyl-5-methylpyrazole-4-carbonyl)azetidine-3-carboxylate
CID 75450681
(1-benzyl-5-methylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 75440738
1-benzyl-N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 86848638

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone (CID 56817963) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCOC3CCCCC32)cnn1Cc1ccccc1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone?
The InChIKey is NCJLHOGVPYQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-17(13-21-23(15)14-16-7-3-2-4-8-16)20(24)22-11-12-25-19-10-6-5-9-18(19)22/h2-4,7-8,13,18-19H,5-6,9-12,14H2,1H3.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone has a molecular weight of 339.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-(1-benzyl-5-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 56817963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).