chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane

C32H40ClFN4O4 — CID 142440634

About chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane

chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane (PubChem CID 142440634) has the molecular formula C32H40ClFN4O4 and a molecular weight of 599.15 g/mol. Its IUPAC name is chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane.

Molecular Properties

• Compound Name: chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane
• PubChem CID: 142440634
• Molecular Formula: C32H40ClFN4O4
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.27
• IUPAC Name: chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane
• SMILES: C1CCOC1.CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C)cn1)C2O)C1CCNCC1.Clc1ccccc1
• InChI: InChI=1S/C22H27FN4O3.C6H5Cl.C4H8O/c1-3-22(30,14-4-6-24-7-5-14)15-8-16-19(17(23)9-15)21(29)27(20(16)28)12-18-25-10-13(2)11-26-18;7-6-4-2-1-3-5-6;1-2-4-5-3-1/h8-11,14,21,24,29-30H,3-7,12H2,1-2H3;1-5H;1-4H2
• InChIKey: GXDRAYBQJONDLR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane?

The IUPAC name of 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) is chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane.

What is the SMILES notation for chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane?

The canonical SMILES for chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane is C1CCOC1.CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C)cn1)C2O)C1CCNCC1.Clc1ccccc1.

What is the InChIKey of chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane?

The InChIKey is GXDRAYBQJONDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3.C6H5Cl.C4H8O/c1-3-22(30,14-4-6-24-7-5-14)15-8-16-19(17(23)9-15)21(29)27(20(16)28)12-18-25-10-13(2)11-26-18;7-6-4-2-1-3-5-6;1-2-4-5-3-1/h8-11,14,21,24,29-30H,3-7,12H2,1-2H3;1-5H;1-4H2.

What are the key properties of chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane?

chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane has a molecular weight of 599.15 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane is sourced from PubChem (CID 142440634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).