2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H33FN2O6 — CID 77464513

IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(OCc4ccccn4)ccc23)cc(F)c2c1CCCO2
InChIInChI=1S/C32H33FN2O6/c1-18-21-10-8-14-39-28(21)25(33)16-23(18)26-22-12-11-20(40-17-19-9-6-7-13-34-19)15-24(22)30(36)35(5)27(26)29(31(37)38)41-32(2,3)4/h6-7,9,11-13,15-16,29H,8,10,14,17H2,1-5H3,(H,37,38)
InChIKeySHIOEISVROJTJV-UHFFFAOYSA-N
MW560.62 g/mol
LogP5.89
Rot. Bonds7

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77464513) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID77464513
Molecular FormulaC32H33FN2O6
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(OCc4ccccn4)ccc23)cc(F)c2c1CCCO2
InChIInChI=1S/C32H33FN2O6/c1-18-21-10-8-14-39-28(21)25(33)16-23(18)26-22-12-11-20(40-17-19-9-6-7-13-34-19)15-24(22)30(36)35(5)27(26)29(31(37)38)41-32(2,3)4/h6-7,9,11-13,15-16,29H,8,10,14,17H2,1-5H3,(H,37,38)
InChIKeySHIOEISVROJTJV-UHFFFAOYSA-N
XLogP5.89
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[8-[[5-Ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848175
4-[8-[[5-Ethoxy-4-methyl-2-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68092930
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645044
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-(3-pyridin-4-ylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 155545517
2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610998
2-[4-ethoxy-3-[5-fluoro-2-[2-(5,6,7,8-tetrahydroquinolin-8-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648105
2-[4-ethoxy-3-[5-fluoro-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648428
2-[4-ethoxy-3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648569
2-[4-ethoxy-3-[5-fluoro-2-(3-pyridin-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648586
2-[4-ethoxy-3-[5-fluoro-2-[3-(3-methoxy-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648839
2-[4-ethoxy-3-[5-fluoro-2-(2-pyridin-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648861
2-[3-[5-fluoro-2-(3-pyridin-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 89649027

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77464513) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(OCc4ccccn4)ccc23)cc(F)c2c1CCCO2.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SHIOEISVROJTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-18-21-10-8-14-39-28(21)25(33)16-23(18)26-22-12-11-20(40-17-19-9-6-7-13-34-19)15-24(22)30(36)35(5)27(26)29(31(37)38)41-32(2,3)4/h6-7,9,11-13,15-16,29H,8,10,14,17H2,1-5H3,(H,37,38).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 560.62 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-(pyridin-2-ylmethoxy)isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77464513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).