1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one

C22H24FNO3S — CID 42919880

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24FNO3S/c23-17-5-7-18(8-6-17)28-14-10-22(25)24-11-1-3-19(24)16-4-9-20-21(15-16)27-13-2-12-26-20/h4-9,15,19H,1-3,10-14H2
InChIKeyZZNGNEXZGGRIMM-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.83
Rot. Bonds5

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one (PubChem CID 42919880) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
PubChem CID42919880
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24FNO3S/c23-17-5-7-18(8-6-17)28-14-10-22(25)24-11-1-3-19(24)16-4-9-20-21(15-16)27-13-2-12-26-20/h4-9,15,19H,1-3,10-14H2
InChIKeyZZNGNEXZGGRIMM-UHFFFAOYSA-N
XLogP4.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 41187797
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9348483
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
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
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
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
CID 9348597
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 46976170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one (CID 42919880) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one is O=C(CCSc1ccc(F)cc1)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The InChIKey is ZZNGNEXZGGRIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c23-17-5-7-18(8-6-17)28-14-10-22(25)24-11-1-3-19(24)16-4-9-20-21(15-16)27-13-2-12-26-20/h4-9,15,19H,1-3,10-14H2.
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one has a molecular weight of 401.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 42919880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).