(2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H34FNO5 — CID 118648337

IUPAC(2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CN(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C32H34FNO5/c1-18-24-16-34(30(35)22-8-6-10-23(33)15-22)17-25(24)19(2)28(29(31(36)37)39-32(3,4)5)27(18)21-11-12-26-20(14-21)9-7-13-38-26/h6,8,10-12,14-15,29H,7,9,13,16-17H2,1-5H3,(H,36,37)/t29-/m0/s1
InChIKeyIHNNJIHNBFXEMW-LJAQVGFWSA-N
MW531.62 g/mol
LogP6.53
Rot. Bonds5

About (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648337) has the molecular formula C32H34FNO5 and a molecular weight of 531.62 g/mol. Its IUPAC name is (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648337
Molecular FormulaC32H34FNO5
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name(2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CN(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C32H34FNO5/c1-18-24-16-34(30(35)22-8-6-10-23(33)15-22)17-25(24)19(2)28(29(31(36)37)39-32(3,4)5)27(18)21-11-12-26-20(14-21)9-7-13-38-26/h6,8,10-12,14-15,29H,7,9,13,16-17H2,1-5H3,(H,36,37)/t29-/m0/s1
InChIKeyIHNNJIHNBFXEMW-LJAQVGFWSA-N
XLogP6.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl]ethanoic Acid
CID 68295552
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-(2-methoxyethoxy)phenyl]acetic acid
CID 89648946
2-[3-[2-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid
CID 89648961
3-[[2,3-Dihydro-1-benzofuran-5-carbonyl-[1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 68288184
2-[[3-[[4-(5-Fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
CID 71565845
2-[3-[5-fluoro-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610873
2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611418
2-[3-(7-Fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid
CID 71611834
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid
CID 71611969
2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 71612098
2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612352
2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648337) is (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CN(C(=O)c1cccc(F)c1)C2.
What is the InChIKey of (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IHNNJIHNBFXEMW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34FNO5/c1-18-24-16-34(30(35)22-8-6-10-23(33)15-22)17-25(24)19(2)28(29(31(36)37)39-32(3,4)5)27(18)21-11-12-26-20(14-21)9-7-13-38-26/h6,8,10-12,14-15,29H,7,9,13,16-17H2,1-5H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 531.62 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).