(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

C29H29Cl2FN2O5 — CID 135282474

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCCOCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2FN2O5/c1-3-37-17-28(2,36)19-12-24-26(25(32)13-19)29(39-23-10-11-38-16-23,18-4-6-20(30)7-5-18)34(27(24)35)15-22-9-8-21(31)14-33-22/h4-9,12-14,23,36H,3,10-11,15-17H2,1-2H3/t23-,28?,29+/m0/s1
InChIKeyLWOJSHCDLMMOQI-SJAHEGMPSA-N
MW575.46 g/mol
LogP5.43
Rot. Bonds9

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (PubChem CID 135282474) has the molecular formula C29H29Cl2FN2O5 and a molecular weight of 575.46 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
PubChem CID135282474
Molecular FormulaC29H29Cl2FN2O5
Molecular Weight575.46 g/mol
Exact Mass574.14
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCCOCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2FN2O5/c1-3-37-17-28(2,36)19-12-24-26(25(32)13-19)29(39-23-10-11-38-16-23,18-4-6-20(30)7-5-18)34(27(24)35)15-22-9-8-21(31)14-33-22/h4-9,12-14,23,36H,3,10-11,15-17H2,1-2H3/t23-,28?,29+/m0/s1
InChIKeyLWOJSHCDLMMOQI-SJAHEGMPSA-N
XLogP5.43
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (CID 135282474) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is CCOCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The InChIKey is LWOJSHCDLMMOQI-SJAHEGMPSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O5/c1-3-37-17-28(2,36)19-12-24-26(25(32)13-19)29(39-23-10-11-38-16-23,18-4-6-20(30)7-5-18)34(27(24)35)15-22-9-8-21(31)14-33-22/h4-9,12-14,23,36H,3,10-11,15-17H2,1-2H3/t23-,28?,29+/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one has a molecular weight of 575.46 g/mol, XLogP of 5.43, 9 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-chloro-2-pyridinyl)methyl]-6-(1-ethoxy-2-hydroxypropan-2-yl)-4-fluoro-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is sourced from PubChem (CID 135282474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).