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

C23H25FN2O3 — CID 154566663

IUPAC(5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(CCc1ccccc1F)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C23H25FN2O3/c24-19-9-5-4-8-18(19)10-11-22(27)25-15-20-21(16-25)29-13-12-23(28)26(20)14-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2/t20-,21-/m0/s1
InChIKeyTZCDQRNMUWFDBG-SFTDATJTSA-N
MW396.46 g/mol
LogP2.79
Rot. Bonds5

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

(5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154566663) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154566663
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(CCc1ccccc1F)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C23H25FN2O3/c24-19-9-5-4-8-18(19)10-11-22(27)25-15-20-21(16-25)29-13-12-23(28)26(20)14-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2/t20-,21-/m0/s1
InChIKeyTZCDQRNMUWFDBG-SFTDATJTSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-Benzyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-6-ol
CID 72924160
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
4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134806535
7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134808263
1-[(4-Fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
CID 56857034
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone
CID 97420219
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 97476991
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone
CID 97477591
1-[(5aS,8aR)-1-[(3-fluoro-5-methylphenyl)methyl]-2,2-dioxo-3,4,5a,6,8,8a-hexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-7-yl]-3-phenylpropan-1-one
CID 137954189
2-(2-fluorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746381
2-(3-fluorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746409
2-(4-fluorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746498

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154566663) is (5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C(CCc1ccccc1F)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is TZCDQRNMUWFDBG-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-19-9-5-4-8-18(19)10-11-22(27)25-15-20-21(16-25)29-13-12-23(28)26(20)14-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2/t20-,21-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[3-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 396.46 g/mol, XLogP of 2.79, 5 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-(2-fluorophenyl)propanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154566663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).