5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile

C24H23F3N4O4 — CID 76550690

IUPAC5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccc4c(c3)CCN(CC(O)CO)CC4)no2)ccc1OCC(F)(F)F
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)14-34-21-4-3-18(10-19(21)11-28)23-29-22(30-35-23)17-2-1-15-5-7-31(12-20(33)13-32)8-6-16(15)9-17/h1-4,9-10,20,32-33H,5-8,12-14H2
InChIKeyXUBGJBWGMXLMHN-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.97
Rot. Bonds7

About 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile

5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 76550690) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID76550690
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccc4c(c3)CCN(CC(O)CO)CC4)no2)ccc1OCC(F)(F)F
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)14-34-21-4-3-18(10-19(21)11-28)23-29-22(30-35-23)17-2-1-15-5-7-31(12-20(33)13-32)8-6-16(15)9-17/h1-4,9-10,20,32-33H,5-8,12-14H2
InChIKeyXUBGJBWGMXLMHN-UHFFFAOYSA-N
XLogP2.97
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile with MolForge

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Related Compounds

5-[3-[2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;ethoxyethane
CID 67284902
2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide
CID 75302146
2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylpropanamide;hydrochloride
CID 67292139
N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetamide
CID 76550696
[2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid
CID 68639760
[1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 67284338
5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
CID 75301979
2-[7-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetaldehyde
CID 89165480
3-(4,5-dihydro-3H-1-benzazepin-8-yl)-5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 143554690
5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 67283804
3-[6-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 11179414
2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide
CID 75302059

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 76550690) is 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1cc(-c2nc(-c3ccc4c(c3)CCN(CC(O)CO)CC4)no2)ccc1OCC(F)(F)F.
What is the InChIKey of 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is XUBGJBWGMXLMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-24(26,27)14-34-21-4-3-18(10-19(21)11-28)23-29-22(30-35-23)17-2-1-15-5-7-31(12-20(33)13-32)8-6-16(15)9-17/h1-4,9-10,20,32-33H,5-8,12-14H2.
What are the key properties of 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 488.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2,3-dihydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-oxadiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 76550690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).