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

C21H23FN2O2 — CID 155916372

IUPAC(5aS,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3ccccc3F)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H23FN2O2/c22-18-9-5-4-8-17(18)13-23-14-19-20(15-23)26-11-10-21(25)24(19)12-16-6-2-1-3-7-16/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
InChIKeyBDILTKPRLWLANX-PMACEKPBSA-N
MW354.42 g/mol
LogP2.83
Rot. Bonds4

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

(5aS,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 155916372) has the molecular formula C21H23FN2O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[(2-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-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID155916372
Molecular FormulaC21H23FN2O2
Molecular Weight354.42 g/mol
Exact Mass354.17
IUPAC Name(5aS,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3ccccc3F)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C21H23FN2O2/c22-18-9-5-4-8-17(18)13-23-14-19-20(15-23)26-11-10-21(25)24(19)12-16-6-2-1-3-7-16/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
InChIKeyBDILTKPRLWLANX-PMACEKPBSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-5-benzyl-7-[(2-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-[(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
6-(Dibenzylamino)-2,2-dimethyl-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 362488
(4aR,7aS)-4-benzyl-6-[(2-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774986
1-(3-Ethoxypropanoyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one
CID 56886865
(5aS,8aS)-7-(3,4-Difluorobenzoyl)-5-methyloctahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
(5aR)-7-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 178789313
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
2-[4-[(2-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53577201
(4aR,7aS)-6-benzyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775046

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[(2-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-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 155916372) is (5aS,8aS)-5-benzyl-7-[(2-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-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-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C1CCO[C@H]2CN(Cc3ccccc3F)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is BDILTKPRLWLANX-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-18-9-5-4-8-17(18)13-23-14-19-20(15-23)26-11-10-21(25)24(19)12-16-6-2-1-3-7-16/h1-9,19-20H,10-15H2/t19-,20-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[(2-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 354.42 g/mol, XLogP of 2.83, 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-fluorophenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155916372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).