1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one

C33H35FN4O3 — CID 167457456

About 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one

1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one (PubChem CID 167457456) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one.

Molecular Properties

• Compound Name: 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one
• PubChem CID: 167457456
• Molecular Formula: C33H35FN4O3
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.27
• IUPAC Name: 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)CC)c3cc(-c4c(C)cccc4O)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H35FN4O3/c1-6-20(3)23-12-8-9-13-27(23)38-28-18-24(31-21(4)11-10-14-29(31)39)26(34)17-25(28)32(35-33(38)41)37-16-15-36(19-22(37)5)30(40)7-2/h7-14,17-18,20,22,39H,2,6,15-16,19H2,1,3-5H3/t20?,22-/m0/s1
• InChIKey: RWUTYPIDJJCZRV-IAXKEJLGSA-N
• XLogP: 5.94
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one?

The IUPAC name of 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one (CID 167457456) is 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one.

What is the SMILES notation for 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one?

The canonical SMILES for 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)CC)c3cc(-c4c(C)cccc4O)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one?

The InChIKey is RWUTYPIDJJCZRV-IAXKEJLGSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-6-20(3)23-12-8-9-13-27(23)38-28-18-24(31-21(4)11-10-14-29(31)39)26(34)17-25(28)32(35-33(38)41)37-16-15-36(19-22(37)5)30(40)7-2/h7-14,17-18,20,22,39H,2,6,15-16,19H2,1,3-5H3/t20?,22-/m0/s1.

What are the key properties of 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one?

1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one has a molecular weight of 554.67 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one is sourced from PubChem (CID 167457456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).