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

C18H22ClF3N2O4 — CID 127023311

IUPAC1-[(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
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21ClN2O2.C2HF3O2/c1-12(20)19-5-6-21-16-11-18(9-14(16)10-19)8-13-3-2-4-15(17)7-13;3-2(4,5)1(6)7/h2-4,7,14,16H,5-6,8-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyPYSBAIRTNUKSGP-VNYZMKMESA-N
MW422.83 g/mol
LogP2.65
Rot. Bonds2

About 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

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 (PubChem CID 127023311) has the molecular formula C18H22ClF3N2O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID127023311
Molecular FormulaC18H22ClF3N2O4
Molecular Weight422.83 g/mol
Exact Mass422.12
IUPAC Name1-[(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
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21ClN2O2.C2HF3O2/c1-12(20)19-5-6-21-16-11-18(9-14(16)10-19)8-13-3-2-4-15(17)7-13;3-2(4,5)1(6)7/h2-4,7,14,16H,5-6,8-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyPYSBAIRTNUKSGP-VNYZMKMESA-N
XLogP2.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
CID 97420287
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
CID 97420289
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
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
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155824407
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828750
[(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
(5aS,8aS)-7-benzyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836312
2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155842619
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
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155853523
1-[6-[(3-Chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155856475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCO[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PYSBAIRTNUKSGP-VNYZMKMESA-N. The full InChI is InChI=1S/C16H21ClN2O2.C2HF3O2/c1-12(20)19-5-6-21-16-11-18(9-14(16)10-19)8-13-3-2-4-15(17)7-13;3-2(4,5)1(6)7/h2-4,7,14,16H,5-6,8-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 422.83 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127023311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).