2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

C24H24FN3O3 — CID 137472567

IUPAC2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESCC(F)c1nnc(-c2ccc3c(c2)C(=O)N(C2(Cc4ccccc4)CCOCC2)C3)o1
InChIInChI=1S/C24H24FN3O3/c1-16(25)21-26-27-22(31-21)18-7-8-19-15-28(23(29)20(19)13-18)24(9-11-30-12-10-24)14-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyWXPYEAIUKANWPI-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.51
Rot. Bonds5

About 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (PubChem CID 137472567) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
PubChem CID137472567
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESCC(F)c1nnc(-c2ccc3c(c2)C(=O)N(C2(Cc4ccccc4)CCOCC2)C3)o1
InChIInChI=1S/C24H24FN3O3/c1-16(25)21-26-27-22(31-21)18-7-8-19-15-28(23(29)20(19)13-18)24(9-11-30-12-10-24)14-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyWXPYEAIUKANWPI-UHFFFAOYSA-N
XLogP4.51
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 138597989
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one
CID 162511000
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
CID 137472358
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one
CID 138597886
2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138626005
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
CID 162511018
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one
CID 138597760
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
CID 162511091
2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138597777
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3-ethyloxetane-3-carboxamide
CID 138598020
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(3-pyrazin-2-ylphenyl)methyl]amino]-3H-isoindol-1-one
CID 162510985
2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138598160

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (CID 137472567) is 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is CC(F)c1nnc(-c2ccc3c(c2)C(=O)N(C2(Cc4ccccc4)CCOCC2)C3)o1.
What is the InChIKey of 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The InChIKey is WXPYEAIUKANWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-16(25)21-26-27-22(31-21)18-7-8-19-15-28(23(29)20(19)13-18)24(9-11-30-12-10-24)14-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3.
What are the key properties of 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one has a molecular weight of 421.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 137472567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).