[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C20H19F2NO3S — CID 90631727

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H19F2NO3S/c21-13-5-6-15(22)14(11-13)19-7-8-23(9-10-27-19)20(24)18-12-25-16-3-1-2-4-17(16)26-18/h1-6,11,18-19H,7-10,12H2
InChIKeyKGVSGHBVGRLMFW-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.81
Rot. Bonds2

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 90631727) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID90631727
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H19F2NO3S/c21-13-5-6-15(22)14(11-13)19-7-8-23(9-10-27-19)20(24)18-12-25-16-3-1-2-4-17(16)26-18/h1-6,11,18-19H,7-10,12H2
InChIKeyKGVSGHBVGRLMFW-UHFFFAOYSA-N
XLogP3.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630182
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90631559
N-(2,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioamide
CID 5009727
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90631895
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 90631727) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(C1COc2ccccc2O1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is KGVSGHBVGRLMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c21-13-5-6-15(22)14(11-13)19-7-8-23(9-10-27-19)20(24)18-12-25-16-3-1-2-4-17(16)26-18/h1-6,11,18-19H,7-10,12H2.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 391.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 90631727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).