[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone

C17H17ClN2O3 — CID 94487582

IUPAC[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2cccc(Cl)c2)on1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H17ClN2O3/c18-12-4-1-3-11(9-12)16-10-13(19-23-16)17(21)20-7-8-22-15-6-2-5-14(15)20/h1,3-4,9-10,14-15H,2,5-8H2/t14-,15-/m1/s1
InChIKeyZCADGZAPIUZPCF-HUUCEWRRSA-N
MW332.79 g/mol
LogP3.39
Rot. Bonds2

About [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone

[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 94487582) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
PubChem CID94487582
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2cccc(Cl)c2)on1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H17ClN2O3/c18-12-4-1-3-11(9-12)16-10-13(19-23-16)17(21)20-7-8-22-15-6-2-5-14(15)20/h1,3-4,9-10,14-15H,2,5-8H2/t14-,15-/m1/s1
InChIKeyZCADGZAPIUZPCF-HUUCEWRRSA-N
XLogP3.39
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366011
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110888423
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92893503
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 94643500
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
CID 55724441
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98191388
[2-(3-chlorophenyl)morpholin-4-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110356637
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone
CID 103803711

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone (CID 94487582) is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCO[C@@H]2CCC[C@H]21.
What is the InChIKey of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is ZCADGZAPIUZPCF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-12-4-1-3-11(9-12)16-10-13(19-23-16)17(21)20-7-8-22-15-6-2-5-14(15)20/h1,3-4,9-10,14-15H,2,5-8H2/t14-,15-/m1/s1.
What are the key properties of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone?
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 332.79 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 94487582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).