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

C20H20FNO3S — CID 90630182

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H20FNO3S/c21-15-6-2-1-5-14(15)19-9-10-22(11-12-26-19)20(23)18-13-24-16-7-3-4-8-17(16)25-18/h1-8,18-19H,9-13H2
InChIKeyBTLULFPALUOGBZ-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.67
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90630182) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90630182
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C20H20FNO3S/c21-15-6-2-1-5-14(15)19-9-10-22(11-12-26-19)20(23)18-13-24-16-7-3-4-8-17(16)25-18/h1-8,18-19H,9-13H2
InChIKeyBTLULFPALUOGBZ-UHFFFAOYSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-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

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90631727
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42907001
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18164983
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
N-cycloheptyl-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630390
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (CID 90630182) is 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(C1COc2ccccc2O1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is BTLULFPALUOGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c21-15-6-2-1-5-14(15)19-9-10-22(11-12-26-19)20(23)18-13-24-16-7-3-4-8-17(16)25-18/h1-8,18-19H,9-13H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 373.45 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90630182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).