3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea

C30H32FN5O3 — CID 89353776

About 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea

3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea (PubChem CID 89353776) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea
• PubChem CID: 89353776
• Molecular Formula: C30H32FN5O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.25
• IUPAC Name: 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea
• SMILES: C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2C1CN(Cc1cccc(F)c1)C(=O)[C@@H]2C1=CCCC=C1
• InChI: InChI=1S/C30H32FN5O3/c1-2-16-34(30(39)32-18-22-10-5-3-6-11-22)35-21-27(37)36-26(35)20-33(19-23-12-9-15-25(31)17-23)29(38)28(36)24-13-7-4-8-14-24/h2-3,5-7,9-15,17,26,28H,1,4,8,16,18-21H2,(H,32,39)/t26?,28-/m0/s1
• InChIKey: HKLLLVBQJBXGLN-RXBHZZDJSA-N
• XLogP: 3.60
• 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	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea?

The IUPAC name of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea (CID 89353776) is 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea.

What is the SMILES notation for 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea?

The canonical SMILES for 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2C1CN(Cc1cccc(F)c1)C(=O)[C@@H]2C1=CCCC=C1.

What is the InChIKey of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea?

The InChIKey is HKLLLVBQJBXGLN-RXBHZZDJSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-2-16-34(30(39)32-18-22-10-5-3-6-11-22)35-21-27(37)36-26(35)20-33(19-23-12-9-15-25(31)17-23)29(38)28(36)24-13-7-4-8-14-24/h2-3,5-7,9-15,17,26,28H,1,4,8,16,18-21H2,(H,32,39)/t26?,28-/m0/s1.

What are the key properties of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea?

3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea has a molecular weight of 529.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-7-[(3-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-prop-2-enylurea is sourced from PubChem (CID 89353776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).