(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one

C33H34Cl2FNO7S — CID 154732991

IUPAC(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc([C@H](O)C3CCOCC3)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C33H34Cl2FNO7S/c1-45(41,42)28-16-25(35)5-2-21(28)17-37-31(40)26-14-22(30(39)20-8-12-43-13-9-20)15-27(36)29(26)33(37,23-3-6-24(34)7-4-23)44-19-32(18-38)10-11-32/h2-7,14-16,20,30,38-39H,8-13,17-19H2,1H3/t30-,33-/m1/s1
InChIKeyIRIZYNABKNVLML-LXANVCGNSA-N
MW678.61 g/mol
LogP5.64
Rot. Bonds10

About (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one

(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one (PubChem CID 154732991) has the molecular formula C33H34Cl2FNO7S and a molecular weight of 678.61 g/mol. Its IUPAC name is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one
PubChem CID154732991
Molecular FormulaC33H34Cl2FNO7S
Molecular Weight678.61 g/mol
Exact Mass677.14
IUPAC Name(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc([C@H](O)C3CCOCC3)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C33H34Cl2FNO7S/c1-45(41,42)28-16-25(35)5-2-21(28)17-37-31(40)26-14-22(30(39)20-8-12-43-13-9-20)15-27(36)29(26)33(37,23-3-6-24(34)7-4-23)44-19-32(18-38)10-11-32/h2-7,14-16,20,30,38-39H,8-13,17-19H2,1H3/t30-,33-/m1/s1
InChIKeyIRIZYNABKNVLML-LXANVCGNSA-N
XLogP5.64
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-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
US10544132, Example 2
CID 135281669
US11236047, Example 85
CID 135281494
US11236047, Example 83
CID 135281613
US10544132, Example 50
CID 135281647
US11236047, Example 69
CID 135281717
US10544132, Example 69
CID 154732981
US10544132, Example 70
CID 154732982
US10544132, Example 83
CID 154732989
US10544132, Example 85
CID 154732993
3-(4-Chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 164621694
US10981898, Example 78
CID 135281423

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one?
The IUPAC name of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one (CID 154732991) is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one.
What is the SMILES notation for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one?
The canonical SMILES for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one is CS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc([C@H](O)C3CCOCC3)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one?
The InChIKey is IRIZYNABKNVLML-LXANVCGNSA-N. The full InChI is InChI=1S/C33H34Cl2FNO7S/c1-45(41,42)28-16-25(35)5-2-21(28)17-37-31(40)26-14-22(30(39)20-8-12-43-13-9-20)15-27(36)29(26)33(37,23-3-6-24(34)7-4-23)44-19-32(18-38)10-11-32/h2-7,14-16,20,30,38-39H,8-13,17-19H2,1H3/t30-,33-/m1/s1.
What are the key properties of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one?
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one has a molecular weight of 678.61 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[(R)-hydroxy(oxan-4-yl)methyl]isoindol-1-one is sourced from PubChem (CID 154732991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).