1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone

C19H18N2O3 — CID 128595879

IUPAC1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)oc1C(=O)N1CC2C3C=CC(O3)C2C1
InChIInChI=1S/C19H18N2O3/c1-11-17(24-18(20-11)12-5-3-2-4-6-12)19(22)21-9-13-14(10-21)16-8-7-15(13)23-16/h2-8,13-16H,9-10H2,1H3
InChIKeyIGCNGNLWRZDLLH-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.68
Rot. Bonds2

About 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone

1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone (PubChem CID 128595879) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone
PubChem CID128595879
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)oc1C(=O)N1CC2C3C=CC(O3)C2C1
InChIInChI=1S/C19H18N2O3/c1-11-17(24-18(20-11)12-5-3-2-4-6-12)19(22)21-9-13-14(10-21)16-8-7-15(13)23-16/h2-8,13-16H,9-10H2,1H3
InChIKeyIGCNGNLWRZDLLH-UHFFFAOYSA-N
XLogP2.68
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-methyl-1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122118114
6-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514826
(4-methyl-2-phenyl-1,3-oxazol-5-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 124607744
[3-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone
CID 119399002
[3-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone;hydrochloride
CID 119399001
(3S,3aS,6aR)-2-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469420
(2R)-1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylic acid
CID 120537508
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone;hydrochloride
CID 119664718
(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 122152811
(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone
CID 99577930
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone;hydrochloride
CID 120878917
4-cyclopropyl-2-phenyl-1,3-oxazole-5-carboxylic acid
CID 114374125

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone (CID 128595879) is 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone is Cc1nc(-c2ccccc2)oc1C(=O)N1CC2C3C=CC(O3)C2C1.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone?
The InChIKey is IGCNGNLWRZDLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-17(24-18(20-11)12-5-3-2-4-6-12)19(22)21-9-13-14(10-21)16-8-7-15(13)23-16/h2-8,13-16H,9-10H2,1H3.
What are the key properties of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone?
1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone has a molecular weight of 322.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 128595879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).