2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone

C19H22F6N2O2 — CID 86658948

IUPAC2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone
SMILESCOCCN1CCCc2cc3c(c(C(F)(F)F)c21)CCN(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C19H22F6N2O2/c1-29-10-9-26-6-2-3-13-11-12-4-7-27(17(28)19(23,24)25)8-5-14(12)15(16(13)26)18(20,21)22/h11H,2-10H2,1H3
InChIKeyUYONSGRJWVQRCN-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.59
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone

2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone (PubChem CID 86658948) has the molecular formula C19H22F6N2O2 and a molecular weight of 424.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone
PubChem CID86658948
Molecular FormulaC19H22F6N2O2
Molecular Weight424.39 g/mol
Exact Mass424.16
IUPAC Name2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone
SMILESCOCCN1CCCc2cc3c(c(C(F)(F)F)c21)CCN(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C19H22F6N2O2/c1-29-10-9-26-6-2-3-13-11-12-4-7-27(17(28)19(23,24)25)8-5-14(12)15(16(13)26)18(20,21)22/h11H,2-10H2,1H3
InChIKeyUYONSGRJWVQRCN-UHFFFAOYSA-N
XLogP3.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone with MolForge

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Related Compounds

N-(3,4-dimethyl-5-(morpholinomethyl)phenyl)-3,3-difluoro-2-methyl-2-(trifluoromethyl)butanamide
CID 45254043
Asp-2205
CID 53379646
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-diethyl-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9938042
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6,7-trimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9959132
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-diethyl-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 49854645
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6,7-trimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 49854762
ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
CID 54225844
4-[Acetyl-(3,5-bis-trifluoromethyl-benzyl)-amino]-2-methyl-2,3,4,6,7,8-hexahydro-cyclopenta[g]quinoline-1-carboxylic acid ethyl ester
CID 54225845
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57300733
1-(2-Methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 58494736
11-(3-Fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 58494918
tert-butyl 1-(3-fluoropropyl)-11-methyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58494932

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone (CID 86658948) is 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone is COCCN1CCCc2cc3c(c(C(F)(F)F)c21)CCN(C(=O)C(F)(F)F)CC3.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone?
The InChIKey is UYONSGRJWVQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O2/c1-29-10-9-26-6-2-3-13-11-12-4-7-27(17(28)19(23,24)25)8-5-14(12)15(16(13)26)18(20,21)22/h11H,2-10H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone has a molecular weight of 424.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(2-methoxyethyl)-11-(trifluoromethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepin-8-yl]ethanone is sourced from PubChem (CID 86658948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).