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

C23H22FN3O5 — CID 39605151

IUPAC3-[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
SMILESO=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22FN3O5/c24-17-7-4-15(5-8-17)22-25-27(23(29)32-22)14-21(28)26-10-1-3-18(26)16-6-9-19-20(13-16)31-12-2-11-30-19/h4-9,13,18H,1-3,10-12,14H2/t18-/m0/s1
InChIKeyHBMJMVIEDUFKLX-SFHVURJKSA-N
MW439.44 g/mol
LogP3.17
Rot. Bonds4

About 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

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 (PubChem CID 39605151) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID39605151
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-[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
SMILESO=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22FN3O5/c24-17-7-4-15(5-8-17)22-25-27(23(29)32-22)14-21(28)26-10-1-3-18(26)16-6-9-19-20(13-16)31-12-2-11-30-19/h4-9,13,18H,1-3,10-12,14H2/t18-/m0/s1
InChIKeyHBMJMVIEDUFKLX-SFHVURJKSA-N
XLogP3.17
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 42919880
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 41187797
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41104221
[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9348483
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 39949061
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9455946
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39806555
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 42893053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 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?
The InChIKey is HBMJMVIEDUFKLX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN3O5/c24-17-7-4-15(5-8-17)22-25-27(23(29)32-22)14-21(28)26-10-1-3-18(26)16-6-9-19-20(13-16)31-12-2-11-30-19/h4-9,13,18H,1-3,10-12,14H2/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39605151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).