2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone

C26H25ClN4O2 — CID 118270074

IUPAC2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C26H25ClN4O2/c1-16-28-29-26-18(13-25(32)30-14-20-10-11-21(15-30)33-20)12-23(17-6-8-19(27)9-7-17)22-4-2-3-5-24(22)31(16)26/h2-9,12,18,20-21H,10-11,13-15H2,1H3/t18-,20?,21?/m0/s1
InChIKeyCWFCPLBUIOLJBW-PELRDEGISA-N
MW460.97 g/mol
LogP4.54
Rot. Bonds3

About 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone

2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 118270074) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID118270074
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C26H25ClN4O2/c1-16-28-29-26-18(13-25(32)30-14-20-10-11-21(15-30)33-20)12-23(17-6-8-19(27)9-7-17)22-4-2-3-5-24(22)31(16)26/h2-9,12,18,20-21H,10-11,13-15H2,1H3/t18-,20?,21?/m0/s1
InChIKeyCWFCPLBUIOLJBW-PELRDEGISA-N
XLogP4.54
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone with MolForge

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Related Compounds

2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone
CID 118453011
2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazinan-3-yl)ethanone
CID 126606410
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 78322856
2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
CID 118459804
5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 126606535
6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole
CID 144595396
N-[2-[[(4R)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]oxy]ethyl]benzamide
CID 90368669
2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 118270966
ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate
CID 123583354
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
CID 18917597
6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 126606347
8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 70625025

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 118270074) is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is CWFCPLBUIOLJBW-PELRDEGISA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-16-28-29-26-18(13-25(32)30-14-20-10-11-21(15-30)33-20)12-23(17-6-8-19(27)9-7-17)22-4-2-3-5-24(22)31(16)26/h2-9,12,18,20-21H,10-11,13-15H2,1H3/t18-,20?,21?/m0/s1.
What are the key properties of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 460.97 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 118270074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).