(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C15H16F2N2O3 — CID 154568012

IUPAC(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]21
InChIInChI=1S/C15H16F2N2O3/c1-18-12-7-19(8-13(12)22-5-4-14(18)20)15(21)9-2-3-10(16)11(17)6-9/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyXVJLDDIYXVDCIX-STQMWFEESA-N
MW310.30 g/mol
LogP1.04
Rot. Bonds1

About (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154568012) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154568012
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]21
InChIInChI=1S/C15H16F2N2O3/c1-18-12-7-19(8-13(12)22-5-4-14(18)20)15(21)9-2-3-10(16)11(17)6-9/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyXVJLDDIYXVDCIX-STQMWFEESA-N
XLogP1.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139828
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155
(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155508788
(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154564046
(5aS,8aS)-7-(1-benzoylpiperidin-4-yl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154819980
(5aS,8aS)-5-methyl-7-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817953
1-(3,4-difluorobenzoyl)-N,N-di(propan-2-yl)azetidine-3-carboxamide
CID 90513447
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
(3-amino-4-methylpyrrolidin-1-yl)-(3,4-difluorophenyl)methanone
CID 103576062
(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 125212354
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
(5aS,8aS)-5-methyl-7-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
CID 163333954

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154568012) is (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(C(=O)c3ccc(F)c(F)c3)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is XVJLDDIYXVDCIX-STQMWFEESA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-18-12-7-19(8-13(12)22-5-4-14(18)20)15(21)9-2-3-10(16)11(17)6-9/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 310.30 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154568012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).