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

C17H20F2N2O3 — CID 154563795

IUPAC(5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-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)CCc3ccc(F)c(F)c3)C[C@@H]21
InChIInChI=1S/C17H20F2N2O3/c1-20-14-9-21(10-15(14)24-7-6-16(20)22)17(23)5-3-11-2-4-12(18)13(19)8-11/h2,4,8,14-15H,3,5-7,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyDXTYKFKDRGMPEK-GJZGRUSLSA-N
MW338.35 g/mol
LogP1.36
Rot. Bonds3

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

(5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154563795) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is (5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154563795
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name(5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-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)CCc3ccc(F)c(F)c3)C[C@@H]21
InChIInChI=1S/C17H20F2N2O3/c1-20-14-9-21(10-15(14)24-7-6-16(20)22)17(23)5-3-11-2-4-12(18)13(19)8-11/h2,4,8,14-15H,3,5-7,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyDXTYKFKDRGMPEK-GJZGRUSLSA-N
XLogP1.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154563795) is (5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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-(3,4-difluorophenyl)propanoyl]-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)CCc3ccc(F)c(F)c3)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is DXTYKFKDRGMPEK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-20-14-9-21(10-15(14)24-7-6-16(20)22)17(23)5-3-11-2-4-12(18)13(19)8-11/h2,4,8,14-15H,3,5-7,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 338.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[3-(3,4-difluorophenyl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154563795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).