1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one

C18H23NO2 — CID 86768663

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CC2C3CCC(O3)C2C1)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-2-13(12-6-4-3-5-7-12)18(20)19-10-14-15(11-19)17-9-8-16(14)21-17/h3-7,13-17H,2,8-11H2,1H3
InChIKeyWVXSTOQPDNJTMR-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.82
Rot. Bonds3

About 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one (PubChem CID 86768663) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one
PubChem CID86768663
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CC2C3CCC(O3)C2C1)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-2-13(12-6-4-3-5-7-12)18(20)19-10-14-15(11-19)17-9-8-16(14)21-17/h3-7,13-17H,2,8-11H2,1H3
InChIKeyWVXSTOQPDNJTMR-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one (CID 86768663) is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CC2C3CCC(O3)C2C1)c1ccccc1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one?
The InChIKey is WVXSTOQPDNJTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-13(12-6-4-3-5-7-12)18(20)19-10-14-15(11-19)17-9-8-16(14)21-17/h3-7,13-17H,2,8-11H2,1H3.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one?
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one has a molecular weight of 285.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 86768663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).