(3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one

C31H30ClFN4O4 — CID 175726668

About (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one

(3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one (PubChem CID 175726668) has the molecular formula C31H30ClFN4O4 and a molecular weight of 577.06 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one
• PubChem CID: 175726668
• Molecular Formula: C31H30ClFN4O4
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.19
• IUPAC Name: (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one
• SMILES: CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccccn1)[C@@]2(O[C@@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
• InChI: InChI=1S/C31H30ClFN4O4/c1-3-30(39,27-17-36(2)19-35-27)21-14-25-28(26(33)15-21)31(41-24-11-13-40-18-24,20-7-9-22(32)10-8-20)37(29(25)38)16-23-6-4-5-12-34-23/h4-10,12,14-15,17,19,24,39H,3,11,13,16,18H2,1-2H3/t24-,30?,31-/m1/s1
• InChIKey: DEBLZVXVOAVRCV-UWNSNSCISA-N
• XLogP: 4.92
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one (CID 175726668) is (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one is CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccccn1)[C@@]2(O[C@@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one?

The InChIKey is DEBLZVXVOAVRCV-UWNSNSCISA-N. The full InChI is InChI=1S/C31H30ClFN4O4/c1-3-30(39,27-17-36(2)19-35-27)21-14-25-28(26(33)15-21)31(41-24-11-13-40-18-24,20-7-9-22(32)10-8-20)37(29(25)38)16-23-6-4-5-12-34-23/h4-10,12,14-15,17,19,24,39H,3,11,13,16,18H2,1-2H3/t24-,30?,31-/m1/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one?

(3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one has a molecular weight of 577.06 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-[(3R)-oxolan-3-yl]oxy-2-(pyridin-2-ylmethyl)isoindol-1-one is sourced from PubChem (CID 175726668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).