3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C18H14ClFN2O4 — CID 24518874

IUPAC3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(F)cc2)nn1Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H14ClFN2O4/c19-14-8-11(9-15-16(14)25-7-1-6-24-15)10-22-18(23)26-17(21-22)12-2-4-13(20)5-3-12/h2-5,8-9H,1,6-7,10H2
InChIKeyKKFVJGRXSHDRCX-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.51
Rot. Bonds3

About 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 24518874) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID24518874
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(F)cc2)nn1Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H14ClFN2O4/c19-14-8-11(9-15-16(14)25-7-1-6-24-15)10-22-18(23)26-17(21-22)12-2-4-13(20)5-3-12/h2-5,8-9H,1,6-7,10H2
InChIKeyKKFVJGRXSHDRCX-UHFFFAOYSA-N
XLogP3.51
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 24518874) is 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccc(F)cc2)nn1Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is KKFVJGRXSHDRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c19-14-8-11(9-15-16(14)25-7-1-6-24-15)10-22-18(23)26-17(21-22)12-2-4-13(20)5-3-12/h2-5,8-9H,1,6-7,10H2.
What are the key properties of 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 376.77 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 24518874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).