(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

C31H34Cl2FN5O4 — CID 135282089

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C31H34Cl2FN5O4/c1-2-30(41,19-38-10-8-35-9-11-38)21-13-25-28(26(34)14-21)31(43-24-7-12-42-18-24,20-3-5-22(32)6-4-20)39(29(25)40)17-27-36-15-23(33)16-37-27/h3-6,13-16,24,35,41H,2,7-12,17-19H2,1H3/t24-,30?,31+/m0/s1
InChIKeyDOOLEYVFQATQEL-JOINGXBXSA-N
MW630.55 g/mol
LogP4.09
Rot. Bonds9

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (PubChem CID 135282089) has the molecular formula C31H34Cl2FN5O4 and a molecular weight of 630.55 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
PubChem CID135282089
Molecular FormulaC31H34Cl2FN5O4
Molecular Weight630.55 g/mol
Exact Mass629.20
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C31H34Cl2FN5O4/c1-2-30(41,19-38-10-8-35-9-11-38)21-13-25-28(26(34)14-21)31(43-24-7-12-42-18-24,20-3-5-22(32)6-4-20)39(29(25)40)17-27-36-15-23(33)16-37-27/h3-6,13-16,24,35,41H,2,7-12,17-19H2,1H3/t24-,30?,31+/m0/s1
InChIKeyDOOLEYVFQATQEL-JOINGXBXSA-N
XLogP4.09
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (CID 135282089) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is CCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The InChIKey is DOOLEYVFQATQEL-JOINGXBXSA-N. The full InChI is InChI=1S/C31H34Cl2FN5O4/c1-2-30(41,19-38-10-8-35-9-11-38)21-13-25-28(26(34)14-21)31(43-24-7-12-42-18-24,20-3-5-22(32)6-4-20)39(29(25)40)17-27-36-15-23(33)16-37-27/h3-6,13-16,24,35,41H,2,7-12,17-19H2,1H3/t24-,30?,31+/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one has a molecular weight of 630.55 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is sourced from PubChem (CID 135282089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).