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

C23H22FN3O5S — CID 134367934

IUPAC2-fluoro-4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESCOc1cc2c(cc1Oc1ccc(C(=O)O)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2
InChIInChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1
InChIKeyPZYUALDJGJBZEM-HSZRJFAPSA-N
MW471.51 g/mol
LogP4.17
Rot. Bonds7

About 2-fluoro-4-[[(1R)-6-methoxy-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-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (PubChem CID 134367934) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-fluoro-4-[[(1R)-6-methoxy-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-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
PubChem CID134367934
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name2-fluoro-4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESCOc1cc2c(cc1Oc1ccc(C(=O)O)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2
InChIInChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1
InChIKeyPZYUALDJGJBZEM-HSZRJFAPSA-N
XLogP4.17
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[[(1R)-6-methoxy-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-methoxy-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-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (CID 134367934) is 2-fluoro-4-[[(1R)-6-methoxy-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-methoxy-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-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is COc1cc2c(cc1Oc1ccc(C(=O)O)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2.
What is the InChIKey of 2-fluoro-4-[[(1R)-6-methoxy-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 PZYUALDJGJBZEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1.
What are the key properties of 2-fluoro-4-[[(1R)-6-methoxy-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-methoxy-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 471.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(1R)-6-methoxy-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 134367934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).