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

C33H31FN6O6S — CID 134372448

IUPAC2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCCn3cc(COc4ccccc4)nn3)c(Oc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C33H31FN6O6S/c1-33(18-30(41)37-32-35-11-14-47-32)26-17-29(46-24-7-8-25(31(42)43)27(34)16-24)28(15-21(26)9-10-36-33)44-13-12-40-19-22(38-39-40)20-45-23-5-3-2-4-6-23/h2-8,11,14-17,19,36H,9-10,12-13,18,20H2,1H3,(H,42,43)(H,35,37,41)/t33-/m1/s1
InChIKeyZDBOTTRGWIEKBX-MGBGTMOVSA-N
MW658.71 g/mol
LogP5.41
Rot. Bonds13

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

2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (PubChem CID 134372448) has the molecular formula C33H31FN6O6S and a molecular weight of 658.71 g/mol. Its IUPAC name is 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
PubChem CID134372448
Molecular FormulaC33H31FN6O6S
Molecular Weight658.71 g/mol
Exact Mass658.20
IUPAC Name2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCCn3cc(COc4ccccc4)nn3)c(Oc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C33H31FN6O6S/c1-33(18-30(41)37-32-35-11-14-47-32)26-17-29(46-24-7-8-25(31(42)43)27(34)16-24)28(15-21(26)9-10-36-33)44-13-12-40-19-22(38-39-40)20-45-23-5-3-2-4-6-23/h2-8,11,14-17,19,36H,9-10,12-13,18,20H2,1H3,(H,42,43)(H,35,37,41)/t33-/m1/s1
InChIKeyZDBOTTRGWIEKBX-MGBGTMOVSA-N
XLogP5.41
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-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)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (CID 134372448) is 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCCn3cc(COc4ccccc4)nn3)c(Oc3ccc(C(=O)O)c(F)c3)cc21.
What is the InChIKey of 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
The InChIKey is ZDBOTTRGWIEKBX-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H31FN6O6S/c1-33(18-30(41)37-32-35-11-14-47-32)26-17-29(46-24-7-8-25(31(42)43)27(34)16-24)28(15-21(26)9-10-36-33)44-13-12-40-19-22(38-39-40)20-45-23-5-3-2-4-6-23/h2-8,11,14-17,19,36H,9-10,12-13,18,20H2,1H3,(H,42,43)(H,35,37,41)/t33-/m1/s1.
What are the key properties of 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid has a molecular weight of 658.71 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-[2-[4-(phenoxymethyl)triazol-1-yl]ethoxy]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is sourced from PubChem (CID 134372448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).