1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

C21H22FNO2S — CID 178137195

IUPAC1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccccc2)C1)c1cc(F)c2c(c1)OCCS2
InChIInChI=1S/C21H22FNO2S/c22-18-12-17(13-20-21(18)26-11-10-25-20)19(24)7-9-23-8-6-16(14-23)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2
InChIKeyCMKQUTWGPZYCSL-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.37
Rot. Bonds5

About 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one (PubChem CID 178137195) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
PubChem CID178137195
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccccc2)C1)c1cc(F)c2c(c1)OCCS2
InChIInChI=1S/C21H22FNO2S/c22-18-12-17(13-20-21(18)26-11-10-25-20)19(24)7-9-23-8-6-16(14-23)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2
InChIKeyCMKQUTWGPZYCSL-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137332
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137534
7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 1145568
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
CID 178137220
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137249

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one (CID 178137195) is 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one is O=C(CCN1CCC(c2ccccc2)C1)c1cc(F)c2c(c1)OCCS2.
What is the InChIKey of 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
The InChIKey is CMKQUTWGPZYCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c22-18-12-17(13-20-21(18)26-11-10-25-20)19(24)7-9-23-8-6-16(14-23)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2.
What are the key properties of 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one?
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one has a molecular weight of 371.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 178137195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).