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

C28H30FN3O6S — CID 139592544

IUPAC2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@@H]3CCCCO3)c(Oc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C28H30FN3O6S/c1-28(15-25(33)32-27-30-9-11-39-27)21-14-24(38-18-5-6-20(26(34)35)22(29)13-18)23(12-17(21)7-8-31-28)37-16-19-4-2-3-10-36-19/h5-6,9,11-14,19,31H,2-4,7-8,10,15-16H2,1H3,(H,34,35)(H,30,32,33)/t19-,28+/m0/s1
InChIKeyVYXFBZAJVWTJQP-HMILPKGGSA-N
MW555.63 g/mol
LogP5.11
Rot. Bonds9

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

2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (PubChem CID 139592544) has the molecular formula C28H30FN3O6S and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-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)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
PubChem CID139592544
Molecular FormulaC28H30FN3O6S
Molecular Weight555.63 g/mol
Exact Mass555.18
IUPAC Name2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@@H]3CCCCO3)c(Oc3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C28H30FN3O6S/c1-28(15-25(33)32-27-30-9-11-39-27)21-14-24(38-18-5-6-20(26(34)35)22(29)13-18)23(12-17(21)7-8-31-28)37-16-19-4-2-3-10-36-19/h5-6,9,11-14,19,31H,2-4,7-8,10,15-16H2,1H3,(H,34,35)(H,30,32,33)/t19-,28+/m0/s1
InChIKeyVYXFBZAJVWTJQP-HMILPKGGSA-N
XLogP5.11
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-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)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-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)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (CID 139592544) is 2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-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)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-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)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@@H]3CCCCO3)c(Oc3ccc(C(=O)O)c(F)c3)cc21.
What is the InChIKey of 2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
The InChIKey is VYXFBZAJVWTJQP-HMILPKGGSA-N. The full InChI is InChI=1S/C28H30FN3O6S/c1-28(15-25(33)32-27-30-9-11-39-27)21-14-24(38-18-5-6-20(26(34)35)22(29)13-18)23(12-17(21)7-8-31-28)37-16-19-4-2-3-10-36-19/h5-6,9,11-14,19,31H,2-4,7-8,10,15-16H2,1H3,(H,34,35)(H,30,32,33)/t19-,28+/m0/s1.
What are the key properties of 2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?
2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-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 555.63 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(1R)-1-methyl-6-[[(2S)-oxan-2-yl]methoxy]-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 139592544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).