(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone

C21H21FN4O3 — CID 25367921

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cn(Cc3ccccc3F)nn1)CC2
InChIInChI=1S/C21H21FN4O3/c1-28-19-9-14-7-8-25(11-16(14)10-20(19)29-2)21(27)18-13-26(24-23-18)12-15-5-3-4-6-17(15)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyPNQCTQCOTYOWLT-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.68
Rot. Bonds5

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone (PubChem CID 25367921) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
PubChem CID25367921
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cn(Cc3ccccc3F)nn1)CC2
InChIInChI=1S/C21H21FN4O3/c1-28-19-9-14-7-8-25(11-16(14)10-20(19)29-2)21(27)18-13-26(24-23-18)12-15-5-3-4-6-17(15)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyPNQCTQCOTYOWLT-UHFFFAOYSA-N
XLogP2.68
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110298798
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
CID 108985198
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyridazin-3-yl)methanone
CID 113200585
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42190643
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylthiadiazol-5-yl)methanone
CID 51048790
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 42099202

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone (CID 25367921) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1cn(Cc3ccccc3F)nn1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone?
The InChIKey is PNQCTQCOTYOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-19-9-14-7-8-25(11-16(14)10-20(19)29-2)21(27)18-13-26(24-23-18)12-15-5-3-4-6-17(15)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone has a molecular weight of 396.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 25367921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).