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

C18H18BrNO3S — CID 47040047

IUPAC(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1sccc1Br)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18BrNO3S/c19-13-6-10-24-17(13)18(21)20-7-1-3-14(20)12-4-5-15-16(11-12)23-9-2-8-22-15/h4-6,10-11,14H,1-3,7-9H2
InChIKeyFLDOGRGVELRWKM-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.65
Rot. Bonds2

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

(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone (PubChem CID 47040047) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
PubChem CID47040047
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1sccc1Br)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18BrNO3S/c19-13-6-10-24-17(13)18(21)20-7-1-3-14(20)12-4-5-15-16(11-12)23-9-2-8-22-15/h4-6,10-11,14H,1-3,7-9H2
InChIKeyFLDOGRGVELRWKM-UHFFFAOYSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 36671251
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 30035788
[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
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 41041616
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
4-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55439470
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 9490251
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948024

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone (CID 47040047) is (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone is O=C(c1sccc1Br)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FLDOGRGVELRWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c19-13-6-10-24-17(13)18(21)20-7-1-3-14(20)12-4-5-15-16(11-12)23-9-2-8-22-15/h4-6,10-11,14H,1-3,7-9H2.
What are the key properties of (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone?
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone has a molecular weight of 408.32 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 47040047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).