4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole

C25H23FN2O2S — CID 71524591

IUPAC4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(F)ccc4c3)n1)CC2
InChIInChI=1S/C25H23FN2O2S/c1-29-23-11-18-7-8-28(13-20(18)12-24(23)30-2)14-22-15-31-25(27-22)19-4-3-17-10-21(26)6-5-16(17)9-19/h3-6,9-12,15H,7-8,13-14H2,1-2H3
InChIKeyOBGNPEXZGGPLOR-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.68
Rot. Bonds5

About 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole (PubChem CID 71524591) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole
PubChem CID71524591
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(F)ccc4c3)n1)CC2
InChIInChI=1S/C25H23FN2O2S/c1-29-23-11-18-7-8-28(13-20(18)12-24(23)30-2)14-22-15-31-25(27-22)19-4-3-17-10-21(26)6-5-16(17)9-19/h3-6,9-12,15H,7-8,13-14H2,1-2H3
InChIKeyOBGNPEXZGGPLOR-UHFFFAOYSA-N
XLogP5.68
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole?
The IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole (CID 71524591) is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole?
The canonical SMILES for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole is COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(F)ccc4c3)n1)CC2.
What is the InChIKey of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole?
The InChIKey is OBGNPEXZGGPLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-29-23-11-18-7-8-28(13-20(18)12-24(23)30-2)14-22-15-31-25(27-22)19-4-3-17-10-21(26)6-5-16(17)9-19/h3-6,9-12,15H,7-8,13-14H2,1-2H3.
What are the key properties of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole?
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole has a molecular weight of 434.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(6-fluoronaphthalen-2-yl)-1,3-thiazole is sourced from PubChem (CID 71524591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).