N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine

C21H21F2N5O — CID 134589882

IUPACN-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc2c1CCN(C1COC1)C2
InChIInChI=1S/C21H21F2N5O/c1-13-4-17(5-14-9-27(3-2-20(13)14)19-10-29-11-19)25-21-24-12-28(26-21)18-7-15(22)6-16(23)8-18/h4-8,12,19H,2-3,9-11H2,1H3,(H,25,26)
InChIKeyKALLJDQSDZZGEC-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.35
Rot. Bonds4

About N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine

N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 134589882) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID134589882
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC NameN-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc2c1CCN(C1COC1)C2
InChIInChI=1S/C21H21F2N5O/c1-13-4-17(5-14-9-27(3-2-20(13)14)19-10-29-11-19)25-21-24-12-28(26-21)18-7-15(22)6-16(23)8-18/h4-8,12,19H,2-3,9-11H2,1H3,(H,25,26)
InChIKeyKALLJDQSDZZGEC-UHFFFAOYSA-N
XLogP3.35
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-2-(oxetan-3-yl)-N-(1-pyrazin-2-yl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 134589404
1-(3,5-difluorophenyl)-N-[3-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 160631754
1-(3,5-difluorophenyl)-N-[3-(oxetan-3-yl)-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 157188142
1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134589734
N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 161099120
1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450
1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 139297620
1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 134606077
1-(2,6-difluoro-4-pyridinyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 159226670
1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134606156
1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589742
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-(2-morpholin-4-ylcyclohexyl)benzene-1,3-diamine;molecular hydrogen
CID 161263633

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine (CID 134589882) is N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc2c1CCN(C1COC1)C2.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is KALLJDQSDZZGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-13-4-17(5-14-9-27(3-2-20(13)14)19-10-29-11-19)25-21-24-12-28(26-21)18-7-15(22)6-16(23)8-18/h4-8,12,19H,2-3,9-11H2,1H3,(H,25,26).
What are the key properties of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 397.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 134589882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).