(3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one

C31H33Cl2F2N5O4 — CID 142440679

IUPAC(3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one
SMILESCCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@H]2OC(c1cccc(Cl)c1)C1(F)COC1
InChIInChI=1S/C31H33Cl2F2N5O4/c1-2-31(42,16-39-8-6-36-7-9-39)20-11-23-26(24(34)12-20)29(40(28(23)41)15-25-37-13-22(33)14-38-25)44-27(30(35)17-43-18-30)19-4-3-5-21(32)10-19/h3-5,10-14,27,29,36,42H,2,6-9,15-18H2,1H3/t27?,29-,31?/m1/s1
InChIKeyCEQFVOHPKBAWPA-ARXBDHQTSA-N
MW648.54 g/mol
LogP4.58
Rot. Bonds10

About (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one

(3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one (PubChem CID 142440679) has the molecular formula C31H33Cl2F2N5O4 and a molecular weight of 648.54 g/mol. Its IUPAC name is (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one
PubChem CID142440679
Molecular FormulaC31H33Cl2F2N5O4
Molecular Weight648.54 g/mol
Exact Mass647.19
IUPAC Name(3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one
SMILESCCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@H]2OC(c1cccc(Cl)c1)C1(F)COC1
InChIInChI=1S/C31H33Cl2F2N5O4/c1-2-31(42,16-39-8-6-36-7-9-39)20-11-23-26(24(34)12-20)29(40(28(23)41)15-25-37-13-22(33)14-38-25)44-27(30(35)17-43-18-30)19-4-3-5-21(32)10-19/h3-5,10-14,27,29,36,42H,2,6-9,15-18H2,1H3/t27?,29-,31?/m1/s1
InChIKeyCEQFVOHPKBAWPA-ARXBDHQTSA-N
XLogP4.58
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane
CID 142440634
chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid
CID 142440794
chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(1-hydroxyethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3H-isoindol-1-one;cyclohexanol
CID 145283101
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309472
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
CID 135282598
chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 156800866
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309509
2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid
CID 172688988
5-[(3-chlorophenyl)methyl]-1-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 11711826
ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate
CID 176947589
chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane
CID 162739880
1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-4-methylpiperazine
CID 129365376

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one (CID 142440679) is (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one is CCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@H]2OC(c1cccc(Cl)c1)C1(F)COC1.
What is the InChIKey of (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one?
The InChIKey is CEQFVOHPKBAWPA-ARXBDHQTSA-N. The full InChI is InChI=1S/C31H33Cl2F2N5O4/c1-2-31(42,16-39-8-6-36-7-9-39)20-11-23-26(24(34)12-20)29(40(28(23)41)15-25-37-13-22(33)14-38-25)44-27(30(35)17-43-18-30)19-4-3-5-21(32)10-19/h3-5,10-14,27,29,36,42H,2,6-9,15-18H2,1H3/t27?,29-,31?/m1/s1.
What are the key properties of (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one?
(3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one has a molecular weight of 648.54 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-chlorophenyl)-(3-fluorooxetan-3-yl)methoxy]-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 142440679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).