1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid

C19H24ClF3N2O4 — CID 155849755

IUPAC1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@@H]2CN(C(=O)CCc3ccccc3Cl)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O2.C2HF3O2/c1-19-8-9-22-16-12-20(11-14(16)10-19)17(21)7-6-13-4-2-3-5-15(13)18;3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyYCJMTTHDCWMROS-KUARMEPBSA-N
MW436.86 g/mol
LogP2.69
Rot. Bonds3

About 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid

1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155849755) has the molecular formula C19H24ClF3N2O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155849755
Molecular FormulaC19H24ClF3N2O4
Molecular Weight436.86 g/mol
Exact Mass436.14
IUPAC Name1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@@H]2CN(C(=O)CCc3ccccc3Cl)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O2.C2HF3O2/c1-19-8-9-22-16-12-20(11-14(16)10-19)17(21)7-6-13-4-2-3-5-15(13)18;3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyYCJMTTHDCWMROS-KUARMEPBSA-N
XLogP2.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid 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;2,2,2-trifluoroacetic acid
CID 127023311
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;2,2,2-trifluoroacetic acid
CID 127023499
4-[(2-Chloro-4-fluorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
CID 70711255
({4-[(2-Chloro-6-fluorophenyl)acetyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
CID 91788375
2-(2-chloro-4-fluorophenyl)-1-[(6S)-6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 96364392
2-(2-chloro-4-fluorophenyl)-1-[(6R)-6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 96364394
2-(2-chloro-6-fluorophenyl)-1-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]ethanone
CID 100170624
2-(2-chloro-6-fluorophenyl)-1-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]ethanone
CID 100170634
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-chloro-4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830014
1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155833194
1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155847237
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;2,2,2-trifluoroacetic acid
CID 155849798

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155849755) is 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid is CN1CCO[C@@H]2CN(C(=O)CCc3ccccc3Cl)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is YCJMTTHDCWMROS-KUARMEPBSA-N. The full InChI is InChI=1S/C17H23ClN2O2.C2HF3O2/c1-19-8-9-22-16-12-20(11-14(16)10-19)17(21)7-6-13-4-2-3-5-15(13)18;3-2(4,5)1(6)7/h2-5,14,16H,6-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid?
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.86 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-chlorophenyl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).