8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

C19H18F2N2O4S — CID 25054505

IUPAC8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCOc1cc2c(ccn2S(=O)(=O)c2c(F)cccc2F)c2c1OCCNC2C
InChIInChI=1S/C19H18F2N2O4S/c1-11-17-12-6-8-23(28(24,25)19-13(20)4-3-5-14(19)21)15(12)10-16(26-2)18(17)27-9-7-22-11/h3-6,8,10-11,22H,7,9H2,1-2H3
InChIKeyOIUUNQUGMMSCBQ-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.21
Rot. Bonds3

About 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 25054505) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID25054505
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCOc1cc2c(ccn2S(=O)(=O)c2c(F)cccc2F)c2c1OCCNC2C
InChIInChI=1S/C19H18F2N2O4S/c1-11-17-12-6-8-23(28(24,25)19-13(20)4-3-5-14(19)21)15(12)10-16(26-2)18(17)27-9-7-22-11/h3-6,8,10-11,22H,7,9H2,1-2H3
InChIKeyOIUUNQUGMMSCBQ-UHFFFAOYSA-N
XLogP3.21
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
CID 67241417
8-(benzenesulfonyl)-6-methoxy-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25057340
1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763188
4-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
CID 118181436
10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763186
4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42166326
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
1-(2,6-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981797
8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
CID 69094714
(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(2-methoxyphenyl)pyrrolidine
CID 96507301
2-(2-fluoro-6-methoxyphenyl)azetidine
CID 55282434
tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate
CID 67241328

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (CID 25054505) is 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is COc1cc2c(ccn2S(=O)(=O)c2c(F)cccc2F)c2c1OCCNC2C.
What is the InChIKey of 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is OIUUNQUGMMSCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-11-17-12-6-8-23(28(24,25)19-13(20)4-3-5-14(19)21)15(12)10-16(26-2)18(17)27-9-7-22-11/h3-6,8,10-11,22H,7,9H2,1-2H3.
What are the key properties of 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 408.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 25054505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).