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

C30H30Cl2FNO6S — CID 135281647

IUPAC(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H30Cl2FNO6S/c1-28(2,37)20-12-23-26(24(33)13-20)30(19-5-8-21(31)9-6-19,40-17-29(16-35)10-11-29)34(27(23)36)15-18-4-7-22(32)14-25(18)41(3,38)39/h4-9,12-14,35,37H,10-11,15-17H2,1-3H3/t30-/m1/s1
InChIKeyUZPANWLGEIIIFW-SSEXGKCCSA-N
MW622.54 g/mol
LogP5.41
Rot. Bonds9

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

(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 135281647) has the molecular formula C30H30Cl2FNO6S and a molecular weight of 622.54 g/mol. Its IUPAC name is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)isoindol-1-one
PubChem CID135281647
Molecular FormulaC30H30Cl2FNO6S
Molecular Weight622.54 g/mol
Exact Mass621.12
IUPAC Name(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H30Cl2FNO6S/c1-28(2,37)20-12-23-26(24(33)13-20)30(19-5-8-21(31)9-6-19,40-17-29(16-35)10-11-29)34(27(23)36)15-18-4-7-22(32)14-25(18)41(3,38)39/h4-9,12-14,35,37H,10-11,15-17H2,1-3H3/t30-/m1/s1
InChIKeyUZPANWLGEIIIFW-SSEXGKCCSA-N
XLogP5.41
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one with MolForge

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Related Compounds

(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
CID 135281739
(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 16
CID 135281465
US10544132, Example 1
CID 135281635
US10544132, Example 2
CID 135281669
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765584
4-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 145765596
US11236047, Example 85
CID 135281494
US11236047, Example 83
CID 135281613
US11236047, Example 69
CID 135281717
US10544132, Example 69
CID 154732981
US10544132, Example 70
CID 154732982

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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)isoindol-1-one (CID 135281647) is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)isoindol-1-one is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(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-(2-hydroxypropan-2-yl)isoindol-1-one?
The InChIKey is UZPANWLGEIIIFW-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H30Cl2FNO6S/c1-28(2,37)20-12-23-26(24(33)13-20)30(19-5-8-21(31)9-6-19,40-17-29(16-35)10-11-29)34(27(23)36)15-18-4-7-22(32)14-25(18)41(3,38)39/h4-9,12-14,35,37H,10-11,15-17H2,1-3H3/t30-/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-(2-hydroxypropan-2-yl)isoindol-1-one?
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 622.54 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 135281647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).