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

C33H34Cl2FNO7S — CID 135281613

IUPAC(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[hydroxy(oxan-4-yl)methyl]isoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(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-FULUQAKVSA-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-[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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one (PubChem CID 135281613) 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-[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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one
PubChem CID135281613
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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(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-FULUQAKVSA-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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one with MolForge

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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-[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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one (CID 135281613) is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[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-[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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one is CS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one?
The InChIKey is IRIZYNABKNVLML-FULUQAKVSA-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-[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-[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-[hydroxy(oxan-4-yl)methyl]isoindol-1-one is sourced from PubChem (CID 135281613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).