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

C21H22F2N2O2 — CID 154816151

IUPAC(5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H22F2N2O2/c22-17-7-6-16(10-18(17)23)11-24-13-19-20(14-24)27-9-8-21(26)25(19)12-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2/t19-,20-/m0/s1
InChIKeyGZNYJEMOYUSFQZ-PMACEKPBSA-N
MW372.41 g/mol
LogP2.97
Rot. Bonds4

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

(5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154816151) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.41 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154816151
Molecular FormulaC21H22F2N2O2
Molecular Weight372.41 g/mol
Exact Mass372.16
IUPAC Name(5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H22F2N2O2/c22-17-7-6-16(10-18(17)23)11-24-13-19-20(14-24)27-9-8-21(26)25(19)12-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2/t19-,20-/m0/s1
InChIKeyGZNYJEMOYUSFQZ-PMACEKPBSA-N
XLogP2.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134807198
1-[(4-Fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-YL]pyrrolidin-2-one
CID 53195098
1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420286
(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810665
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775049
(5aS,8aS)-7-(3,4-Difluorobenzoyl)-5-methyloctahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
7-(3,4-Difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 178846157
1-Benzyl-4-[1-(2-fluorophenyl)propan-2-yl]-6-methoxy-1,4-diazepan-2-one
CID 45165244
4-(3-Ethoxypropanoyl)-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane
CID 56914576
1-(2-Fluorobenzyl)-4-[(4-isopropyl-2-morpholinyl)acetyl]-1,4-diazepane
CID 70718975
1-(4-Benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4,4,4-trifluorobutan-1-one
CID 75380286
6-[(3,4-Difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 76400650

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154816151) is (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C1CCO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is GZNYJEMOYUSFQZ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-17-7-6-16(10-18(17)23)11-24-13-19-20(14-24)27-9-8-21(26)25(19)12-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2/t19-,20-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 372.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-[(3,4-difluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154816151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).