3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one

C19H16N2O5 — CID 3833357

IUPAC3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccccc2)oc1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H16N2O5/c22-15(14-7-8-16-17(11-14)25-10-4-9-24-16)12-21-19(23)26-18(20-21)13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2
InChIKeyQPPPBGZHKLBBOU-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.55
Rot. Bonds4

About 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one

3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 3833357) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID3833357
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccccc2)oc1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H16N2O5/c22-15(14-7-8-16-17(11-14)25-10-4-9-24-16)12-21-19(23)26-18(20-21)13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2
InChIKeyQPPPBGZHKLBBOU-UHFFFAOYSA-N
XLogP2.55
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 39605151
phenacyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7578667
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
6-(2-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one
CID 51043642
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2540215
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40680000
5-(furan-2-yl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,3,4-oxadiazol-2-one
CID 51111099
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 100818191
[2-(azocan-1-yl)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8632865
(5-phenyl-1,3-oxazol-2-yl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892528
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 3833357) is 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one is O=C(Cn1nc(-c2ccccc2)oc1=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is QPPPBGZHKLBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-15(14-7-8-16-17(11-14)25-10-4-9-24-16)12-21-19(23)26-18(20-21)13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2.
What are the key properties of 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 352.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3833357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).