[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

C19H23FN4O — CID 9490031

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O/c1-13-21-18(22-24(13)17-8-6-16(20)7-9-17)19(25)23-11-10-14-4-2-3-5-15(14)12-23/h6-9,14-15H,2-5,10-12H2,1H3/t14-,15-/m1/s1
InChIKeyIXUUHLDOYMBROH-HUUCEWRRSA-N
MW342.42 g/mol
LogP3.37
Rot. Bonds2

About [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (PubChem CID 9490031) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
PubChem CID9490031
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O/c1-13-21-18(22-24(13)17-8-6-16(20)7-9-17)19(25)23-11-10-14-4-2-3-5-15(14)12-23/h6-9,14-15H,2-5,10-12H2,1H3/t14-,15-/m1/s1
InChIKeyIXUUHLDOYMBROH-HUUCEWRRSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone 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-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92518956
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
1-[(2R)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-2-yl]ethanone
CID 126827318
(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953076
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 71940416
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 39976399
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9489639
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17480979
1-(4-fluorophenyl)-5-methyl-N-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazole-3-carboxamide
CID 47909220
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (CID 9490031) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is Cc1nc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)nn1-c1ccc(F)cc1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is IXUUHLDOYMBROH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-13-21-18(22-24(13)17-8-6-16(20)7-9-17)19(25)23-11-10-14-4-2-3-5-15(14)12-23/h6-9,14-15H,2-5,10-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 342.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 9490031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).