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

C19H18F2N2O4S — CID 125417276

IUPAC(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C19H18F2N2O4S/c1-22-16-9-23(28(2,25)26)10-18(16)27-17-7-11(3-5-14(17)19(22)24)13-6-4-12(20)8-15(13)21/h3-8,16,18H,9-10H2,1-2H3/t16-,18+/m1/s1
InChIKeyDINWTLMVFGONCQ-AEFFLSMTSA-N
MW408.43 g/mol
LogP2.11
Rot. Bonds2

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

(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125417276) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125417276
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C19H18F2N2O4S/c1-22-16-9-23(28(2,25)26)10-18(16)27-17-7-11(3-5-14(17)19(22)24)13-6-4-12(20)8-15(13)21/h3-8,16,18H,9-10H2,1-2H3/t16-,18+/m1/s1
InChIKeyDINWTLMVFGONCQ-AEFFLSMTSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125417276) is (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-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(C)(=O)=O)C[C@H]21.
What is the InChIKey of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is DINWTLMVFGONCQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-22-16-9-23(28(2,25)26)10-18(16)27-17-7-11(3-5-14(17)19(22)24)13-6-4-12(20)8-15(13)21/h3-8,16,18H,9-10H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 408.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125417276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).