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

C24H28FN3O3 — CID 154563484

IUPAC(5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN(CC(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1)Cc1ccc(F)cc1
InChIInChI=1S/C24H28FN3O3/c1-26(13-19-7-9-20(25)10-8-19)17-24(30)27-15-21-22(16-27)31-12-11-23(29)28(21)14-18-5-3-2-4-6-18/h2-10,21-22H,11-17H2,1H3/t21-,22-/m0/s1
InChIKeyAIWPBUFXJNMBPX-VXKWHMMOSA-N
MW425.50 g/mol
LogP2.29
Rot. Bonds6

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

(5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154563484) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-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-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154563484
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name(5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN(CC(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1)Cc1ccc(F)cc1
InChIInChI=1S/C24H28FN3O3/c1-26(13-19-7-9-20(25)10-8-19)17-24(30)27-15-21-22(16-27)31-12-11-23(29)28(21)14-18-5-3-2-4-6-18/h2-10,21-22H,11-17H2,1H3/t21-,22-/m0/s1
InChIKeyAIWPBUFXJNMBPX-VXKWHMMOSA-N
XLogP2.29
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-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
2-[(4aR,7aS)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 97510575
(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
4-(4-Fluorobenzyl)-3-isopropyl-1-[2-(4-morpholinyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 56864200
4-(4-Fluorobenzyl)-3-isopropyl-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4-diazepan-5-one
CID 56871525
1-(3-Ethoxypropanoyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one
CID 56886865
(3R)-N-[(4-fluorophenyl)methyl]-N-methyl-4-(2-methylpropyl)morpholine-3-carboxamide
CID 60053536
(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

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-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-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154563484) is (5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-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-[(4-fluorophenyl)methyl-methylamino]acetyl]-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-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN(CC(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1)Cc1ccc(F)cc1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is AIWPBUFXJNMBPX-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-26(13-19-7-9-20(25)10-8-19)17-24(30)27-15-21-22(16-27)31-12-11-23(29)28(21)14-18-5-3-2-4-6-18/h2-10,21-22H,11-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 425.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154563484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).