7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid

C27H27FN2O4 — CID 56991074

About 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid

7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 56991074) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 56991074
• Molecular Formula: C27H27FN2O4
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.20
• IUPAC Name: 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3cnn12
• InChI: InChI=1S/C27H27FN2O4/c1-16(2)26-23(12-11-20(31)13-21(32)14-24(33)34)25(17-7-9-19(28)10-8-17)27-22-6-4-3-5-18(22)15-29-30(26)27/h3-12,15-16,20-21,31-32H,13-14H2,1-2H3,(H,33,34)
• InChIKey: HXZLCFBVDDMCLF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 56991074) is 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3cnn12.

What is the InChIKey of 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is HXZLCFBVDDMCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-16(2)26-23(12-11-20(31)13-21(32)14-24(33)34)25(17-7-9-19(28)10-8-17)27-22-6-4-3-5-18(22)15-29-30(26)27/h3-12,15-16,20-21,31-32H,13-14H2,1-2H3,(H,33,34).

What are the key properties of 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 462.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 56991074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).