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

C27H25Cl2FN2O4 — CID 135282842

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

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (PubChem CID 135282842) has the molecular formula C27H25Cl2FN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
• PubChem CID: 135282842
• Molecular Formula: C27H25Cl2FN2O4
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.12
• IUPAC Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
• SMILES: CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H25Cl2FN2O4/c1-26(2,34)17-11-22-24(23(30)12-17)27(36-21-9-10-35-15-21,16-3-5-18(28)6-4-16)32(25(22)33)14-20-8-7-19(29)13-31-20/h3-8,11-13,21,34H,9-10,14-15H2,1-2H3/t21-,27+/m0/s1
• InChIKey: NDAPOVHOUFFWHD-KDYSTLNUSA-N
• XLogP: 5.42
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (CID 135282842) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is CC(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]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?

The InChIKey is NDAPOVHOUFFWHD-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O4/c1-26(2,34)17-11-22-24(23(30)12-17)27(36-21-9-10-35-15-21,16-3-5-18(28)6-4-16)32(25(22)33)14-20-8-7-19(29)13-31-20/h3-8,11-13,21,34H,9-10,14-15H2,1-2H3/t21-,27+/m0/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one has a molecular weight of 531.41 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is sourced from PubChem (CID 135282842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).