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

C18H21F3N2O3 — CID 154570621

IUPAC(5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)8-6-16(24)22-11-14-15(12-22)26-9-7-17(25)23(14)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2/t14-,15-/m0/s1
InChIKeyICXUGCPKLKXJAK-GJZGRUSLSA-N
MW370.37 g/mol
LogP2.36
Rot. Bonds4

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

(5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154570621) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154570621
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)8-6-16(24)22-11-14-15(12-22)26-9-7-17(25)23(14)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2/t14-,15-/m0/s1
InChIKeyICXUGCPKLKXJAK-GJZGRUSLSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-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
1-[(4-Fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
CID 56857034
1-[(2,4-Difluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
CID 126464881
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;2,2,2-trifluoroacetic acid
CID 127023497
(8R,9aS)-8-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 90217467
1-[(8R)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 138713266
1-[(8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 138713643
(5aS,8aS)-7-(3,4-Difluorobenzoyl)-5-methyloctahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 156488013
1-[(4aS,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 156488194

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154570621) is (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-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-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C(CCC(F)(F)F)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is ICXUGCPKLKXJAK-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c19-18(20,21)8-6-16(24)22-11-14-15(12-22)26-9-7-17(25)23(14)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2/t14-,15-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 370.37 g/mol, XLogP of 2.36, 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-(4,4,4-trifluorobutanoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154570621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).