(2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H36FNO5 — CID 118656392

IUPAC(2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-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)c2ccccc2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H36FNO5/c1-18-22-13-10-14-39-29(22)26(34)15-23(18)27-19(2)24-16-35(31(36)21-11-8-7-9-12-21)17-25(24)20(3)28(27)30(32(37)38)40-33(4,5)6/h7-9,11-12,15,30H,10,13-14,16-17H2,1-6H3,(H,37,38)/t30-/m0/s1
InChIKeyDPMYQXXADRLMTF-PMERELPUSA-N
MW545.65 g/mol
LogP6.84
Rot. Bonds5

About (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118656392) has the molecular formula C33H36FNO5 and a molecular weight of 545.65 g/mol. Its IUPAC name is (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118656392
Molecular FormulaC33H36FNO5
Molecular Weight545.65 g/mol
Exact Mass545.26
IUPAC Name(2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-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)c2ccccc2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H36FNO5/c1-18-22-13-10-14-39-29(22)26(34)15-23(18)27-19(2)24-16-35(31(36)21-11-8-7-9-12-21)17-25(24)20(3)28(27)30(32(37)38)40-33(4,5)6/h7-9,11-12,15,30H,10,13-14,16-17H2,1-6H3,(H,37,38)/t30-/m0/s1
InChIKeyDPMYQXXADRLMTF-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-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118656392) is (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-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)c2ccccc2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DPMYQXXADRLMTF-PMERELPUSA-N. The full InChI is InChI=1S/C33H36FNO5/c1-18-22-13-10-14-39-29(22)26(34)15-23(18)27-19(2)24-16-35(31(36)21-11-8-7-9-12-21)17-25(24)20(3)28(27)30(32(37)38)40-33(4,5)6/h7-9,11-12,15,30H,10,13-14,16-17H2,1-6H3,(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-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-benzoyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118656392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).