(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one

C30H33Cl2FN4O4 — CID 172809227

IUPAC(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one
SMILESCO[C@@]1([C@@H](O)CCC2CCCCN2CCO)c2c(ccc(-c3ccc(Cl)cc3)c2F)C(=O)N1Cc1ncc(Cl)cn1
InChIInChI=1S/C30H33Cl2FN4O4/c1-41-30(25(39)12-9-22-4-2-3-13-36(22)14-15-38)27-24(29(40)37(30)18-26-34-16-21(32)17-35-26)11-10-23(28(27)33)19-5-7-20(31)8-6-19/h5-8,10-11,16-17,22,25,38-39H,2-4,9,12-15,18H2,1H3/t22?,25-,30-/m0/s1
InChIKeyRXYOZCQXTKPDNM-POVIAMFCSA-N
MW603.52 g/mol
LogP5.03
Rot. Bonds10

About (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one

(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one (PubChem CID 172809227) has the molecular formula C30H33Cl2FN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one
PubChem CID172809227
Molecular FormulaC30H33Cl2FN4O4
Molecular Weight603.52 g/mol
Exact Mass602.19
IUPAC Name(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one
SMILESCO[C@@]1([C@@H](O)CCC2CCCCN2CCO)c2c(ccc(-c3ccc(Cl)cc3)c2F)C(=O)N1Cc1ncc(Cl)cn1
InChIInChI=1S/C30H33Cl2FN4O4/c1-41-30(25(39)12-9-22-4-2-3-13-36(22)14-15-38)27-24(29(40)37(30)18-26-34-16-21(32)17-35-26)11-10-23(28(27)33)19-5-7-20(31)8-6-19/h5-8,10-11,16-17,22,25,38-39H,2-4,9,12-15,18H2,1H3/t22?,25-,30-/m0/s1
InChIKeyRXYOZCQXTKPDNM-POVIAMFCSA-N
XLogP5.03
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
The IUPAC name of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one (CID 172809227) is (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
The canonical SMILES for (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one is CO[C@@]1([C@@H](O)CCC2CCCCN2CCO)c2c(ccc(-c3ccc(Cl)cc3)c2F)C(=O)N1Cc1ncc(Cl)cn1.
What is the InChIKey of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
The InChIKey is RXYOZCQXTKPDNM-POVIAMFCSA-N. The full InChI is InChI=1S/C30H33Cl2FN4O4/c1-41-30(25(39)12-9-22-4-2-3-13-36(22)14-15-38)27-24(29(40)37(30)18-26-34-16-21(32)17-35-26)11-10-23(28(27)33)19-5-7-20(31)8-6-19/h5-8,10-11,16-17,22,25,38-39H,2-4,9,12-15,18H2,1H3/t22?,25-,30-/m0/s1.
What are the key properties of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one has a molecular weight of 603.52 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 172809227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).