(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

C34H38Cl2FN3O6S — CID 135281717

IUPAC(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCN1CCN(CC(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(O[C@H]2CCOC2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C34H38Cl2FN3O6S/c1-33(42,21-39-13-11-38(2)12-14-39)24-16-28-31(29(37)17-24)34(46-27-10-15-45-20-27,23-5-8-25(35)9-6-23)40(32(28)41)19-22-4-7-26(36)18-30(22)47(3,43)44/h4-9,16-18,27,42H,10-15,19-21H2,1-3H3/t27-,33?,34+/m0/s1
InChIKeyGEZPZMXREXHEJZ-FNHRJEOVSA-N
MW706.66 g/mol
LogP4.65
Rot. Bonds9

About (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (PubChem CID 135281717) has the molecular formula C34H38Cl2FN3O6S and a molecular weight of 706.66 g/mol. Its IUPAC name is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
PubChem CID135281717
Molecular FormulaC34H38Cl2FN3O6S
Molecular Weight706.66 g/mol
Exact Mass705.18
IUPAC Name(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCN1CCN(CC(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(O[C@H]2CCOC2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C34H38Cl2FN3O6S/c1-33(42,21-39-13-11-38(2)12-14-39)24-16-28-31(29(37)17-24)34(46-27-10-15-45-20-27,23-5-8-25(35)9-6-23)40(32(28)41)19-22-4-7-26(36)18-30(22)47(3,43)44/h4-9,16-18,27,42H,10-15,19-21H2,1-3H3/t27-,33?,34+/m0/s1
InChIKeyGEZPZMXREXHEJZ-FNHRJEOVSA-N
XLogP4.65
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one with MolForge

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Related Compounds

(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765567
US11236047, Example 85
CID 135281494
US11236047, Example 83
CID 135281613
US10544132, Example 50
CID 135281647
US10544132, Example 69
CID 154732981
US10544132, Example 70
CID 154732982
US10544132, Example 83
CID 154732989
US10544132, Example 84
CID 154732991
US10544132, Example 85
CID 154732993
US10981898, Example 78
CID 135281423
US10981898, Example 81
CID 135281432
US11236047, Example 63
CID 135281521

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The IUPAC name of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (CID 135281717) is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.
What is the SMILES notation for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The canonical SMILES for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is CN1CCN(CC(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(O[C@H]2CCOC2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The InChIKey is GEZPZMXREXHEJZ-FNHRJEOVSA-N. The full InChI is InChI=1S/C34H38Cl2FN3O6S/c1-33(42,21-39-13-11-38(2)12-14-39)24-16-28-31(29(37)17-24)34(46-27-10-15-45-20-27,23-5-8-25(35)9-6-23)40(32(28)41)19-22-4-7-26(36)18-30(22)47(3,43)44/h4-9,16-18,27,42H,10-15,19-21H2,1-3H3/t27-,33?,34+/m0/s1.
What are the key properties of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one has a molecular weight of 706.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is sourced from PubChem (CID 135281717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).