[(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

C17H19ClF4N2O4 — CID 155830014

IUPAC[(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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClFN2O2.C2HF3O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-13(17)12(16)6-10;3-2(4,5)1(6)7/h2-3,6,11,14H,4-5,7-9H2,1H3;(H,6,7)/t11-,14+;/m0./s1
InChIKeyOJFZXMVIZFWNPB-YECZQDJWSA-N
MW426.79 g/mol
LogP2.52
Rot. Bonds1

About [(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

[(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 (PubChem CID 155830014) has the molecular formula C17H19ClF4N2O4 and a molecular weight of 426.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155830014
Molecular FormulaC17H19ClF4N2O4
Molecular Weight426.79 g/mol
Exact Mass426.10
IUPAC Name[(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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClFN2O2.C2HF3O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-13(17)12(16)6-10;3-2(4,5)1(6)7/h2-3,6,11,14H,4-5,7-9H2,1H3;(H,6,7)/t11-,14+;/m0./s1
InChIKeyOJFZXMVIZFWNPB-YECZQDJWSA-N
XLogP2.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155
(3-Chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742221
(3-Chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742226
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
7-(3-Chloro-5-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydro-[1,4]dioxepino[2,3-c]pyrrol-4-one
CID 178846150
(5-Chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55152776
((3R*,4R*)-1-(5-chloro-2-fluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70715881
((3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70746622
4-(2-Chloro-4-fluorobenzoyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 86286473
[(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
CID 97420174
(2-chloro-4-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99986929

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CCO[C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is OJFZXMVIZFWNPB-YECZQDJWSA-N. The full InChI is InChI=1S/C15H18ClFN2O2.C2HF3O2/c1-18-4-5-21-14-9-19(8-11(14)7-18)15(20)10-2-3-13(17)12(16)6-10;3-2(4,5)1(6)7/h2-3,6,11,14H,4-5,7-9H2,1H3;(H,6,7)/t11-,14+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 426.79 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155830014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).