2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C26H21ClFN3O5 — CID 66654155

IUPAC2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCn1ncc2ccccc21
InChIInChI=1S/C26H21ClFN3O5/c27-18-5-8-23(35-14-24(32)33)21(12-18)25-20-7-6-19(28)11-16(20)9-10-30(25)26(34)36-15-31-22-4-2-1-3-17(22)13-29-31/h1-8,11-13,25H,9-10,14-15H2,(H,32,33)/t25-/m0/s1
InChIKeyOYYDIOJPCYVOLB-VWLOTQADSA-N
MW509.92 g/mol
LogP5.03
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654155) has the molecular formula C26H21ClFN3O5 and a molecular weight of 509.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654155
Molecular FormulaC26H21ClFN3O5
Molecular Weight509.92 g/mol
Exact Mass509.12
IUPAC Name2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCn1ncc2ccccc21
InChIInChI=1S/C26H21ClFN3O5/c27-18-5-8-23(35-14-24(32)33)21(12-18)25-20-7-6-19(28)11-16(20)9-10-30(25)26(34)36-15-31-22-4-2-1-3-17(22)13-29-31/h1-8,11-13,25H,9-10,14-15H2,(H,32,33)/t25-/m0/s1
InChIKeyOYYDIOJPCYVOLB-VWLOTQADSA-N
XLogP5.03
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654155) is 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)cc2CCN1C(=O)OCn1ncc2ccccc21.
What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is OYYDIOJPCYVOLB-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21ClFN3O5/c27-18-5-8-23(35-14-24(32)33)21(12-18)25-20-7-6-19(28)11-16(20)9-10-30(25)26(34)36-15-31-22-4-2-1-3-17(22)13-29-31/h1-8,11-13,25H,9-10,14-15H2,(H,32,33)/t25-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 509.92 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-6-fluoro-2-(indazol-1-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).