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

C19H17FN2O3 — CID 125417343

IUPAC(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(F)cc2O[C@H]2CN(C(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C19H17FN2O3/c1-21-15-10-22(18(23)12-5-3-2-4-6-12)11-17(15)25-16-9-13(20)7-8-14(16)19(21)24/h2-9,15,17H,10-11H2,1H3/t15-,17+/m1/s1
InChIKeyFAUADCOBMLYEFB-WBVHZDCISA-N
MW340.35 g/mol
LogP2.18
Rot. Bonds1

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

(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125417343) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125417343
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(F)cc2O[C@H]2CN(C(=O)c3ccccc3)C[C@H]21
InChIInChI=1S/C19H17FN2O3/c1-21-15-10-22(18(23)12-5-3-2-4-6-12)11-17(15)25-16-9-13(20)7-8-14(16)19(21)24/h2-9,15,17H,10-11H2,1H3/t15-,17+/m1/s1
InChIKeyFAUADCOBMLYEFB-WBVHZDCISA-N
XLogP2.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125417343) is (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccc(F)cc2O[C@H]2CN(C(=O)c3ccccc3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is FAUADCOBMLYEFB-WBVHZDCISA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-21-15-10-22(18(23)12-5-3-2-4-6-12)11-17(15)25-16-9-13(20)7-8-14(16)19(21)24/h2-9,15,17H,10-11H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 340.35 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125417343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).