(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C18H17FN2O4S — CID 125417543

IUPAC(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccccc2O[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]21
InChIInChI=1S/C18H17FN2O4S/c1-20-15-10-21(26(23,24)13-6-4-5-12(19)9-13)11-17(15)25-16-8-3-2-7-14(16)18(20)22/h2-9,15,17H,10-11H2,1H3/t15-,17+/m1/s1
InChIKeyFZFSGLYYODJTAZ-WBVHZDCISA-N
MW376.41 g/mol
LogP1.73
Rot. Bonds2

About (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125417543) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125417543
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccccc2O[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]21
InChIInChI=1S/C18H17FN2O4S/c1-20-15-10-21(26(23,24)13-6-4-5-12(19)9-13)11-17(15)25-16-8-3-2-7-14(16)18(20)22/h2-9,15,17H,10-11H2,1H3/t15-,17+/m1/s1
InChIKeyFZFSGLYYODJTAZ-WBVHZDCISA-N
XLogP1.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418194
2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799359
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163097766
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8966684
(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069885
(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417909
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131649540
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125417543) is (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccccc2O[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is FZFSGLYYODJTAZ-WBVHZDCISA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-20-15-10-21(26(23,24)13-6-4-5-12(19)9-13)11-17(15)25-16-8-3-2-7-14(16)18(20)22/h2-9,15,17H,10-11H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 376.41 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125417543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).