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

C18H21N3O2 — CID 95581192

IUPAC1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESO=C(Cc1ccc(-n2cccn2)cc1)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H21N3O2/c22-18(20-11-12-23-17-4-1-3-16(17)20)13-14-5-7-15(8-6-14)21-10-2-9-19-21/h2,5-10,16-17H,1,3-4,11-13H2/t16-,17+/m0/s1
InChIKeyNYNAENLKSQFVHX-DLBZAZTESA-N
MW311.38 g/mol
LogP2.19
Rot. Bonds3

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

1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone (PubChem CID 95581192) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
PubChem CID95581192
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESO=C(Cc1ccc(-n2cccn2)cc1)N1CCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H21N3O2/c22-18(20-11-12-23-17-4-1-3-16(17)20)13-14-5-7-15(8-6-14)21-10-2-9-19-21/h2,5-10,16-17H,1,3-4,11-13H2/t16-,17+/m0/s1
InChIKeyNYNAENLKSQFVHX-DLBZAZTESA-N
XLogP2.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[4-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487256
1-[4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487253
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 51947513
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119733972
(3S)-4-[2-(4-pyrazol-1-ylphenyl)acetyl]morpholine-3-carboxylic acid
CID 125133070
(3R)-4-[2-(4-pyrazol-1-ylphenyl)acetyl]morpholine-3-carboxylic acid
CID 125133071
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 94486729
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone;hydrochloride
CID 119436366
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 78875687

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The IUPAC name of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone (CID 95581192) is 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The canonical SMILES for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone is O=C(Cc1ccc(-n2cccn2)cc1)N1CCO[C@@H]2CCC[C@@H]21.
What is the InChIKey of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The InChIKey is NYNAENLKSQFVHX-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(20-11-12-23-17-4-1-3-16(17)20)13-14-5-7-15(8-6-14)21-10-2-9-19-21/h2,5-10,16-17H,1,3-4,11-13H2/t16-,17+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone has a molecular weight of 311.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone is sourced from PubChem (CID 95581192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).