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

C33H36FNO5 — CID 118648418

IUPAC(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)ccc2c1CCCO2
InChIInChI=1S/C33H36FNO5/c1-18-23-11-8-14-39-27(23)13-12-24(18)28-19(2)25-16-35(31(36)21-9-7-10-22(34)15-21)17-26(25)20(3)29(28)30(32(37)38)40-33(4,5)6/h7,9-10,12-13,15,30H,8,11,14,16-17H2,1-6H3,(H,37,38)/t30-/m0/s1
InChIKeyVPVHGGMMGFWVQR-PMERELPUSA-N
MW545.65 g/mol
LogP6.84
Rot. Bonds5

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

(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648418) has the molecular formula C33H36FNO5 and a molecular weight of 545.65 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648418
Molecular FormulaC33H36FNO5
Molecular Weight545.65 g/mol
Exact Mass545.26
IUPAC Name(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)ccc2c1CCCO2
InChIInChI=1S/C33H36FNO5/c1-18-23-11-8-14-39-27(23)13-12-24(18)28-19(2)25-16-35(31(36)21-9-7-10-22(34)15-21)17-26(25)20(3)29(28)30(32(37)38)40-33(4,5)6/h7,9-10,12-13,15,30H,8,11,14,16-17H2,1-6H3,(H,37,38)/t30-/m0/s1
InChIKeyVPVHGGMMGFWVQR-PMERELPUSA-N
XLogP6.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-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
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
CID 53390519
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
CID 53390520
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-(2-methoxyethoxy)phenyl]acetic acid
CID 89648946
2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612352
(2S)-1-[3-[[4-(8-fluoro-2H-chromen-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555438
(2S)-1-[3-[[4-(7,8-difluoro-2H-chromen-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555439
2-[3-[5-fluoro-2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 89648205
2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 89648933
2-[3-[2-[2-(1,3-dihydro-2-benzofuran-1-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89649207
2-[3-[2-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 89649369
US10112899, Example 102
CID 118648305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648418) is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)ccc2c1CCCO2.
What is the InChIKey of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VPVHGGMMGFWVQR-PMERELPUSA-N. The full InChI is InChI=1S/C33H36FNO5/c1-18-23-11-8-14-39-27(23)13-12-24(18)28-19(2)25-16-35(31(36)21-9-7-10-22(34)15-21)17-26(25)20(3)29(28)30(32(37)38)40-33(4,5)6/h7,9-10,12-13,15,30H,8,11,14,16-17H2,1-6H3,(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 545.65 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).