1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

C21H22FNO4 — CID 40918909

IUPAC1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22FNO4/c22-16-5-1-2-7-18(16)27-14-21(24)23-10-3-6-17(23)15-8-9-19-20(13-15)26-12-4-11-25-19/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m0/s1
InChIKeySFNQTRDUBMVFDR-KRWDZBQOSA-N
MW371.41 g/mol
LogP3.73
Rot. Bonds4

About 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 40918909) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID40918909
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22FNO4/c22-16-5-1-2-7-18(16)27-14-21(24)23-10-3-6-17(23)15-8-9-19-20(13-15)26-12-4-11-25-19/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m0/s1
InChIKeySFNQTRDUBMVFDR-KRWDZBQOSA-N
XLogP3.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone
CID 20994857
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
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-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 42919880
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
2-(3,5-dichlorophenoxy)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55311835
2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124965516
7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 40772831
2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 37021834

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 40918909) is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is SFNQTRDUBMVFDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FNO4/c22-16-5-1-2-7-18(16)27-14-21(24)23-10-3-6-17(23)15-8-9-19-20(13-15)26-12-4-11-25-19/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 371.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 40918909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).