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

C21H22ClFN2O2 — CID 155496318

IUPAC(5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H22ClFN2O2/c22-17-7-4-8-18(23)16(17)12-24-13-19-20(14-24)27-10-9-21(26)25(19)11-15-5-2-1-3-6-15/h1-8,19-20H,9-14H2/t19-,20-/m0/s1
InChIKeyKENQHLHMOGJLPX-PMACEKPBSA-N
MW388.87 g/mol
LogP3.48
Rot. Bonds4

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

(5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 155496318) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID155496318
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name(5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H22ClFN2O2/c22-17-7-4-8-18(23)16(17)12-24-13-19-20(14-24)27-10-9-21(26)25(19)11-15-5-2-1-3-6-15/h1-8,19-20H,9-14H2/t19-,20-/m0/s1
InChIKeyKENQHLHMOGJLPX-PMACEKPBSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(5aR,8aS)-7-[(3-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420287
1-[(5aR,8aS)-7-[(2-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420289
rel-(5aS,8aS)-5-benzyl-7-[N-(4-fluorobenzyl)-N-methylglycyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154563484
rel-(5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566663
rel-(5aS,8aS)-5-benzyl-7-[(3-fluorophenyl)acetyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154567261
rel-(5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154570621
rel-(5aS,8aS)-5-benzyl-7-(3,4-difluorobenzyl)octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154816151
rel-(5aS,8aS)-5-benzyl-7-[3-(trifluoromethyl)benzyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154816388
rel-(5aS,8aS)-5-benzyl-7-[2-fluoro-5-(trifluoromethyl)benzyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154819505
rel-(5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154821266
rel-(5aS,8aS)-7-(2-chloro-5-fluorobenzyl)-5-methyloctahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154821844
rel-(5aS,8aS)-5-benzyl-7-(2-fluorobenzyl)octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155916372

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 155496318) is (5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C1CCO[C@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is KENQHLHMOGJLPX-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c22-17-7-4-8-18(23)16(17)12-24-13-19-20(14-24)27-10-9-21(26)25(19)11-15-5-2-1-3-6-15/h1-8,19-20H,9-14H2/t19-,20-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 388.87 g/mol, XLogP of 3.48, 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-[(2-chloro-6-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155496318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).