4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid

C24H26FN3O5 — CID 137385701

About 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid

4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid (PubChem CID 137385701) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid
• PubChem CID: 137385701
• Molecular Formula: C24H26FN3O5
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.19
• IUPAC Name: 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)C[C@@H]2C1
• InChI: InChI=1S/C24H26FN3O5/c1-24(2,3)33-23(32)26-10-11-27-18(13-26)14-28(22(27)31)17-8-9-19(20(25)12-17)15-4-6-16(7-5-15)21(29)30/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,29,30)/t18-/m0/s1
• InChIKey: HGKFVSQXWJLNCT-SFHVURJKSA-N
• XLogP: 4.05
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid?

The IUPAC name of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid (CID 137385701) is 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid.

What is the SMILES notation for 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid?

The canonical SMILES for 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid is CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)C[C@@H]2C1.

What is the InChIKey of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid?

The InChIKey is HGKFVSQXWJLNCT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-24(2,3)33-23(32)26-10-11-27-18(13-26)14-28(22(27)31)17-8-9-19(20(25)12-17)15-4-6-16(7-5-15)21(29)30/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,29,30)/t18-/m0/s1.

What are the key properties of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid?

4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid has a molecular weight of 455.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid is sourced from PubChem (CID 137385701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).