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

C18H19ClN2O3 — CID 95581186

IUPAC[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C18H19ClN2O3/c1-11-16(20-17(24-11)12-5-7-13(19)8-6-12)18(22)21-9-10-23-15-4-2-3-14(15)21/h5-8,14-15H,2-4,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyAJVPPEVMWWGLIY-HUUCEWRRSA-N
MW346.81 g/mol
LogP3.70
Rot. Bonds2

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

[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone (PubChem CID 95581186) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone
PubChem CID95581186
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C(=O)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C18H19ClN2O3/c1-11-16(20-17(24-11)12-5-7-13(19)8-6-12)18(22)21-9-10-23-15-4-2-3-14(15)21/h5-8,14-15H,2-4,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyAJVPPEVMWWGLIY-HUUCEWRRSA-N
XLogP3.70
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.70
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]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 3240581
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 3235876
1-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-n-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 20859819
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 20859827
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 70789641
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-furylmethyl)piperidine-3-carboxamide
CID 3236474
Ethyl 1-[(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)carbonyl]piperidine-3-carboxylate
CID 3239313
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-furylmethyl)piperidine-4-carboxamide
CID 3242637
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 3243619
(4-Benzylpiperazin-1-yl)-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone
CID 5307966
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 5308178
1-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-N-[2-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 16008010

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]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone (CID 95581186) is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-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]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone is Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)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]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone?
The InChIKey is AJVPPEVMWWGLIY-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-16(20-17(24-11)12-5-7-13(19)8-6-12)18(22)21-9-10-23-15-4-2-3-14(15)21/h5-8,14-15H,2-4,9-10H2,1H3/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]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone?
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone has a molecular weight of 346.81 g/mol, XLogP of 3.70, 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]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 95581186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).