1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

C30H32FN5O3 — CID 71132852

About 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (PubChem CID 71132852) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• PubChem CID: 71132852
• Molecular Formula: C30H32FN5O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
• SMILES: CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3ccc(F)cc3)C[C@@H]21
• InChI: InChI=1S/C30H32FN5O3/c1-2-17-34(30(39)32-18-22-9-5-3-6-10-22)35-21-27(37)36-26(35)20-33(19-23-13-15-25(31)16-14-23)29(38)28(36)24-11-7-4-8-12-24/h3-16,26,28H,2,17-21H2,1H3,(H,32,39)/t26-,28+/m1/s1
• InChIKey: NDNYJOSNBBYQPX-IAPPQJPRSA-N
• XLogP: 3.92
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (CID 71132852) is 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3ccc(F)cc3)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

The InChIKey is NDNYJOSNBBYQPX-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-2-17-34(30(39)32-18-22-9-5-3-6-10-22)35-21-27(37)36-26(35)20-33(19-23-13-15-25(31)16-14-23)29(38)28(36)24-11-7-4-8-12-24/h3-16,26,28H,2,17-21H2,1H3,(H,32,39)/t26-,28+/m1/s1.

What are the key properties of 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?

1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea has a molecular weight of 529.62 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is sourced from PubChem (CID 71132852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).