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

C34H38Cl2FN3O6S — CID 154732981

IUPAC(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCN1CCN(C[C@](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-FBBJSWSOSA-N
MW706.66 g/mol
LogP4.65
Rot. Bonds9

About (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-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-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (PubChem CID 154732981) 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-[(2R)-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-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
PubChem CID154732981
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-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCN1CCN(C[C@](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-FBBJSWSOSA-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-[(2R)-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

CID 145765567
CID 145765567
CID 135281494
CID 135281494
CID 135281613
CID 135281613
CID 135281647
CID 135281647
CID 135281717
CID 135281717
CID 154732982
CID 154732982
CID 154732989
CID 154732989
CID 154732991
CID 154732991
CID 154732993
CID 154732993
CID 135281423
CID 135281423
CID 135281432
CID 135281432
CID 135281521
CID 135281521

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-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-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (CID 154732981) is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-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-[(2R)-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-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is CN1CCN(C[C@](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-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The InChIKey is GEZPZMXREXHEJZ-FBBJSWSOSA-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-[(2R)-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-[(2R)-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-[(2R)-2-hydroxy-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is sourced from PubChem (CID 154732981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).