10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine

C19H18ClFN2O3S — CID 59763190

IUPAC10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCC1c2c(ccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2F)OCCN1C
InChIInChI=1S/C19H18ClFN2O3S/c1-12-18-16(26-10-9-22(12)2)8-7-15-19(18)13(20)11-23(15)27(24,25)17-6-4-3-5-14(17)21/h3-8,11-12H,9-10H2,1-2H3
InChIKeyWHQHKCILJAXGFO-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.06
Rot. Bonds2

About 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine

10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 59763190) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID59763190
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
SMILESCC1c2c(ccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2F)OCCN1C
InChIInChI=1S/C19H18ClFN2O3S/c1-12-18-16(26-10-9-22(12)2)8-7-15-19(18)13(20)11-23(15)27(24,25)17-6-4-3-5-14(17)21/h3-8,11-12H,9-10H2,1-2H3
InChIKeyWHQHKCILJAXGFO-UHFFFAOYSA-N
XLogP4.06
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763186
[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
1-(2-fluorophenyl)sulfonyl-5-methyl-3-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)indole
CID 155532687
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 51169907
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 55455092
2-(2-fluorophenyl)sulfonyl-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 60639396
[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
2-ethyl-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidine
CID 83228170
4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
CID 122162085
8-bromo-6-chloro-4-(2-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 22557278
6-chloro-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 171788147
3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 80666962

Frequently Asked Questions

What is the IUPAC name of 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine (CID 59763190) is 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is CC1c2c(ccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2F)OCCN1C.
What is the InChIKey of 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is WHQHKCILJAXGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c1-12-18-16(26-10-9-22(12)2)8-7-15-19(18)13(20)11-23(15)27(24,25)17-6-4-3-5-14(17)21/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine?
10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 408.88 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 59763190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).