2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid

C26H19ClF2N2O6 — CID 66656312

IUPAC2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1nc2ccccc2o1
InChIInChI=1S/C26H19ClF2N2O6/c27-14-5-8-20(35-13-23(32)33)17(11-14)25-16-6-7-18(28)24(29)15(16)9-10-31(25)26(34)36-12-22-30-19-3-1-2-4-21(19)37-22/h1-8,11,25H,9-10,12-13H2,(H,32,33)/t25-/m0/s1
InChIKeyPQQFLVULEGBCQT-VWLOTQADSA-N
MW528.90 g/mol
LogP5.51
Rot. Bonds6

About 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid

2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid (PubChem CID 66656312) has the molecular formula C26H19ClF2N2O6 and a molecular weight of 528.90 g/mol. Its IUPAC name is 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
PubChem CID66656312
Molecular FormulaC26H19ClF2N2O6
Molecular Weight528.90 g/mol
Exact Mass528.09
IUPAC Name2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1nc2ccccc2o1
InChIInChI=1S/C26H19ClF2N2O6/c27-14-5-8-20(35-13-23(32)33)17(11-14)25-16-6-7-18(28)24(29)15(16)9-10-31(25)26(34)36-12-22-30-19-3-1-2-4-21(19)37-22/h1-8,11,25H,9-10,12-13H2,(H,32,33)/t25-/m0/s1
InChIKeyPQQFLVULEGBCQT-VWLOTQADSA-N
XLogP5.51
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654325
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653785
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654575
1,3-benzoxazol-2-yl (1S)-1-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66656226
2-[4-chloro-2-[(1S)-6-fluoro-2-(pyrimidin-4-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654455
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387705
2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid
CID 90022085
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid (CID 66656312) is 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1nc2ccccc2o1.
What is the InChIKey of 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The InChIKey is PQQFLVULEGBCQT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H19ClF2N2O6/c27-14-5-8-20(35-13-23(32)33)17(11-14)25-16-6-7-18(28)24(29)15(16)9-10-31(25)26(34)36-12-22-30-19-3-1-2-4-21(19)37-22/h1-8,11,25H,9-10,12-13H2,(H,32,33)/t25-/m0/s1.
What are the key properties of 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid has a molecular weight of 528.90 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-2-(1,3-benzoxazol-2-ylmethoxycarbonyl)-5,6-difluoro-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 66656312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).