2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid

C38H35FN8O7S — CID 134372482

IUPAC2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESCOc1ccc(-n2nc(-c3cn(CCOc4cc5c(cc4Oc4ccc(C(=O)O)c(F)c4)[C@@](C)(CC(=O)Nc4nccs4)NCC5)nn3)cc(C)c2=O)cc1
InChIInChI=1S/C38H35FN8O7S/c1-22-16-30(44-47(35(22)49)24-4-6-25(52-3)7-5-24)31-21-46(45-43-31)13-14-53-32-17-23-10-11-41-38(2,20-34(48)42-37-40-12-15-55-37)28(23)19-33(32)54-26-8-9-27(36(50)51)29(39)18-26/h4-9,12,15-19,21,41H,10-11,13-14,20H2,1-3H3,(H,50,51)(H,40,42,48)/t38-/m1/s1
InChIKeyCKGQJOFAVYEVFG-KXQOOQHDSA-N
MW766.81 g/mol
LogP5.36
Rot. Bonds13

About 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid

2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (PubChem CID 134372482) has the molecular formula C38H35FN8O7S and a molecular weight of 766.81 g/mol. Its IUPAC name is 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
PubChem CID134372482
Molecular FormulaC38H35FN8O7S
Molecular Weight766.81 g/mol
Exact Mass766.23
IUPAC Name2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESCOc1ccc(-n2nc(-c3cn(CCOc4cc5c(cc4Oc4ccc(C(=O)O)c(F)c4)[C@@](C)(CC(=O)Nc4nccs4)NCC5)nn3)cc(C)c2=O)cc1
InChIInChI=1S/C38H35FN8O7S/c1-22-16-30(44-47(35(22)49)24-4-6-25(52-3)7-5-24)31-21-46(45-43-31)13-14-53-32-17-23-10-11-41-38(2,20-34(48)42-37-40-12-15-55-37)28(23)19-33(32)54-26-8-9-27(36(50)51)29(39)18-26/h4-9,12,15-19,21,41H,10-11,13-14,20H2,1-3H3,(H,50,51)(H,40,42,48)/t38-/m1/s1
InChIKeyCKGQJOFAVYEVFG-KXQOOQHDSA-N
XLogP5.36
TPSA184.61 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (CID 134372482) is 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is COc1ccc(-n2nc(-c3cn(CCOc4cc5c(cc4Oc4ccc(C(=O)O)c(F)c4)[C@@](C)(CC(=O)Nc4nccs4)NCC5)nn3)cc(C)c2=O)cc1.
What is the InChIKey of 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
The InChIKey is CKGQJOFAVYEVFG-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H35FN8O7S/c1-22-16-30(44-47(35(22)49)24-4-6-25(52-3)7-5-24)31-21-46(45-43-31)13-14-53-32-17-23-10-11-41-38(2,20-34(48)42-37-40-12-15-55-37)28(23)19-33(32)54-26-8-9-27(36(50)51)29(39)18-26/h4-9,12,15-19,21,41H,10-11,13-14,20H2,1-3H3,(H,50,51)(H,40,42,48)/t38-/m1/s1.
What are the key properties of 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid has a molecular weight of 766.81 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(1R)-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]triazol-1-yl]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is sourced from PubChem (CID 134372482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).