(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C24H20F2N2O4S — CID 125418194

IUPAC(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C24H20F2N2O4S/c1-27-21-13-28(33(30,31)17-5-3-2-4-6-17)14-23(21)32-22-11-15(7-9-19(22)24(27)29)18-10-8-16(25)12-20(18)26/h2-12,21,23H,13-14H2,1H3/t21-,23+/m1/s1
InChIKeyPJJLEDYKVSMFKS-GGAORHGYSA-N
MW470.50 g/mol
LogP3.54
Rot. Bonds3

About (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125418194) has the molecular formula C24H20F2N2O4S and a molecular weight of 470.50 g/mol. Its IUPAC name is (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125418194
Molecular FormulaC24H20F2N2O4S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C24H20F2N2O4S/c1-27-21-13-28(33(30,31)17-5-3-2-4-6-17)14-23(21)32-22-11-15(7-9-19(22)24(27)29)18-10-8-16(25)12-20(18)26/h2-12,21,23H,13-14H2,1H3/t21-,23+/m1/s1
InChIKeyPJJLEDYKVSMFKS-GGAORHGYSA-N
XLogP3.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417543
2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799315
(3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418330
2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799359
(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418532
2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163073950
(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418639
(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417030
8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162801182
(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417343
8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163097766
2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162813071

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (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) is (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is PJJLEDYKVSMFKS-GGAORHGYSA-N. The full InChI is InChI=1S/C24H20F2N2O4S/c1-27-21-13-28(33(30,31)17-5-3-2-4-6-17)14-23(21)32-22-11-15(7-9-19(22)24(27)29)18-10-8-16(25)12-20(18)26/h2-12,21,23H,13-14H2,1H3/t21-,23+/m1/s1.
What are the key properties of (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 470.50 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125418194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).