1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone

C20H25N3O2 — CID 94487432

IUPAC1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCc1cc(C)n(-c2ccc(CC(=O)N3CCO[C@@H]4CCC[C@H]43)cc2)n1
InChIInChI=1S/C20H25N3O2/c1-14-12-15(2)23(21-14)17-8-6-16(7-9-17)13-20(24)22-10-11-25-19-5-3-4-18(19)22/h6-9,12,18-19H,3-5,10-11,13H2,1-2H3/t18-,19-/m1/s1
InChIKeyJIXOGOYRGURSGR-RTBURBONSA-N
MW339.44 g/mol
LogP2.81
Rot. Bonds3

About 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone (PubChem CID 94487432) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
PubChem CID94487432
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCc1cc(C)n(-c2ccc(CC(=O)N3CCO[C@@H]4CCC[C@H]43)cc2)n1
InChIInChI=1S/C20H25N3O2/c1-14-12-15(2)23(21-14)17-8-6-16(7-9-17)13-20(24)22-10-11-25-19-5-3-4-18(19)22/h6-9,12,18-19H,3-5,10-11,13H2,1-2H3/t18-,19-/m1/s1
InChIKeyJIXOGOYRGURSGR-RTBURBONSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone (CID 94487432) is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone is Cc1cc(C)n(-c2ccc(CC(=O)N3CCO[C@@H]4CCC[C@H]43)cc2)n1.
What is the InChIKey of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The InChIKey is JIXOGOYRGURSGR-RTBURBONSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-12-15(2)23(21-14)17-8-6-16(7-9-17)13-20(24)22-10-11-25-19-5-3-4-18(19)22/h6-9,12,18-19H,3-5,10-11,13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 94487432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).