(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one

C29H31Cl2FN4O3 — CID 135283031

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(C)CC1
InChIInChI=1S/C29H31Cl2FN4O3/c1-4-28(38,18-9-11-35(2)12-10-18)20-13-23-26(24(32)14-20)29(39-3,19-5-7-21(30)8-6-19)36(27(23)37)17-25-33-15-22(31)16-34-25/h5-8,13-16,18,38H,4,9-12,17H2,1-3H3/t28-,29+/m0/s1
InChIKeyRXWFSQUACIFPTB-URLMMPGGSA-N
MW573.50 g/mol
LogP5.37
Rot. Bonds7

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one (PubChem CID 135283031) has the molecular formula C29H31Cl2FN4O3 and a molecular weight of 573.50 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one
PubChem CID135283031
Molecular FormulaC29H31Cl2FN4O3
Molecular Weight573.50 g/mol
Exact Mass572.18
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one
SMILESCC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(C)CC1
InChIInChI=1S/C29H31Cl2FN4O3/c1-4-28(38,18-9-11-35(2)12-10-18)20-13-23-26(24(32)14-20)29(39-3,19-5-7-21(30)8-6-19)36(27(23)37)17-25-33-15-22(31)16-34-25/h5-8,13-16,18,38H,4,9-12,17H2,1-3H3/t28-,29+/m0/s1
InChIKeyRXWFSQUACIFPTB-URLMMPGGSA-N
XLogP5.37
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one (CID 135283031) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one is CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(C)CC1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one?
The InChIKey is RXWFSQUACIFPTB-URLMMPGGSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O3/c1-4-28(38,18-9-11-35(2)12-10-18)20-13-23-26(24(32)14-20)29(39-3,19-5-7-21(30)8-6-19)36(27(23)37)17-25-33-15-22(31)16-34-25/h5-8,13-16,18,38H,4,9-12,17H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one has a molecular weight of 573.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 135283031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).