2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone

C18H21N3O2 — CID 110634595

IUPAC2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone
SMILESCc1cc(CC(=O)N2CC3CCCN3C2c2ccccc2)no1
InChIInChI=1S/C18H21N3O2/c1-13-10-15(19-23-13)11-17(22)21-12-16-8-5-9-20(16)18(21)14-6-3-2-4-7-14/h2-4,6-7,10,16,18H,5,8-9,11-12H2,1H3
InChIKeyOYFZDRNAEAXSHR-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.53
Rot. Bonds3

About 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone

2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone (PubChem CID 110634595) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone
PubChem CID110634595
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone
SMILESCc1cc(CC(=O)N2CC3CCCN3C2c2ccccc2)no1
InChIInChI=1S/C18H21N3O2/c1-13-10-15(19-23-13)11-17(22)21-12-16-8-5-9-20(16)18(21)14-6-3-2-4-7-14/h2-4,6-7,10,16,18H,5,8-9,11-12H2,1H3
InChIKeyOYFZDRNAEAXSHR-UHFFFAOYSA-N
XLogP2.53
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
The IUPAC name of 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone (CID 110634595) is 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone.
What is the SMILES notation for 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
The canonical SMILES for 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone is Cc1cc(CC(=O)N2CC3CCCN3C2c2ccccc2)no1.
What is the InChIKey of 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
The InChIKey is OYFZDRNAEAXSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-10-15(19-23-13)11-17(22)21-12-16-8-5-9-20(16)18(21)14-6-3-2-4-7-14/h2-4,6-7,10,16,18H,5,8-9,11-12H2,1H3.
What are the key properties of 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone has a molecular weight of 311.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone is sourced from PubChem (CID 110634595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).