[10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate

C21H17ClF4N2O5S — CID 67241772

IUPAC[10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1CCOc2ccc3c(c(Cl)cn3S(=O)(=O)c3cccc(F)c3)c2C1(C)OC(=O)C(F)(F)F
InChIInChI=1S/C21H17ClF4N2O5S/c1-20(33-19(29)21(24,25)26)18-16(32-9-8-27(20)2)7-6-15-17(18)14(22)11-28(15)34(30,31)13-5-3-4-12(23)10-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyJFIZBQLUMZFGOJ-UHFFFAOYSA-N
MW520.89 g/mol
LogP4.27
Rot. Bonds3

About [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate

[10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67241772) has the molecular formula C21H17ClF4N2O5S and a molecular weight of 520.89 g/mol. Its IUPAC name is [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67241772
Molecular FormulaC21H17ClF4N2O5S
Molecular Weight520.89 g/mol
Exact Mass520.05
IUPAC Name[10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1CCOc2ccc3c(c(Cl)cn3S(=O)(=O)c3cccc(F)c3)c2C1(C)OC(=O)C(F)(F)F
InChIInChI=1S/C21H17ClF4N2O5S/c1-20(33-19(29)21(24,25)26)18-16(32-9-8-27(20)2)7-6-15-17(18)14(22)11-28(15)34(30,31)13-5-3-4-12(23)10-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyJFIZBQLUMZFGOJ-UHFFFAOYSA-N
XLogP4.27
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate 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

[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
CID 67241998
10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 59763190
6-(4-chloroindol-1-yl)sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 141293458
[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
CID 67241200
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
CID 118648097
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056039
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 41214790

Frequently Asked Questions

What is the IUPAC name of [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate (CID 67241772) is [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate is CN1CCOc2ccc3c(c(Cl)cn3S(=O)(=O)c3cccc(F)c3)c2C1(C)OC(=O)C(F)(F)F.
What is the InChIKey of [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is JFIZBQLUMZFGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O5S/c1-20(33-19(29)21(24,25)26)18-16(32-9-8-27(20)2)7-6-15-17(18)14(22)11-28(15)34(30,31)13-5-3-4-12(23)10-13/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
[10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 520.89 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67241772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).