1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione

C21H25N3O3 — CID 55806135

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C21H25N3O3/c1-14-19(15(2)24(22-14)16-8-4-3-5-9-16)20(25)21(26)23-12-13-27-18-11-7-6-10-17(18)23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3
InChIKeyRHCYQCIVWLPXSD-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.84
Rot. Bonds3

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 55806135) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
PubChem CID55806135
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C21H25N3O3/c1-14-19(15(2)24(22-14)16-8-4-3-5-9-16)20(25)21(26)23-12-13-27-18-11-7-6-10-17(18)23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3
InChIKeyRHCYQCIVWLPXSD-UHFFFAOYSA-N
XLogP2.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 94486758
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 56818581
1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 71849214
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 27661508
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 18160313
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692259
N-cycloheptyl-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9268507
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 56817963
3-[1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119182475
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 86958295
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone
CID 97016712
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione (CID 55806135) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is RHCYQCIVWLPXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-19(15(2)24(22-14)16-8-4-3-5-9-16)20(25)21(26)23-12-13-27-18-11-7-6-10-17(18)23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 367.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 55806135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).