[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone

C22H20FNO3S — CID 9490251

IUPAC[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H20FNO3S/c23-16-5-7-20-15(11-16)13-21(28-20)22(25)24-8-1-3-17(24)14-4-6-18-19(12-14)27-10-2-9-26-18/h4-7,11-13,17H,1-3,8-10H2/t17-/m0/s1
InChIKeyZNPWCERJCPEZIA-KRWDZBQOSA-N
MW397.47 g/mol
LogP5.18
Rot. Bonds2

About [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 9490251) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID9490251
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H20FNO3S/c23-16-5-7-20-15(11-16)13-21(28-20)22(25)24-8-1-3-17(24)14-4-6-18-19(12-14)27-10-2-9-26-18/h4-7,11-13,17H,1-3,8-10H2/t17-/m0/s1
InChIKeyZNPWCERJCPEZIA-KRWDZBQOSA-N
XLogP5.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 41187797
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 42919880
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 30035788
(4-chloro-2-fluorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 46635869
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone (CID 9490251) is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2cc(F)ccc2s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is ZNPWCERJCPEZIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20FNO3S/c23-16-5-7-20-15(11-16)13-21(28-20)22(25)24-8-1-3-17(24)14-4-6-18-19(12-14)27-10-2-9-26-18/h4-7,11-13,17H,1-3,8-10H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone?
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 397.47 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 9490251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).