6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one

C55H51Cl2F5N8O5 — CID 161182787

About 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one

6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one (PubChem CID 161182787) has the molecular formula C55H51Cl2F5N8O5 and a molecular weight of 1069.96 g/mol. Its IUPAC name is 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one
• PubChem CID: 161182787
• Molecular Formula: C55H51Cl2F5N8O5
• Molecular Weight: 1069.96 g/mol
• Exact Mass: 1068.33
• IUPAC Name: 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H23ClF4N4O2.C26H28ClFN4O3/c1-3-26(39)36-12-13-37(17(2)16-36)27-20-14-22(30)19(18-8-4-6-10-23(18)31)15-25(20)38(28(40)35-27)24-11-7-5-9-21(24)29(32,33)34;1-5-22(34)30-9-11-31(12-10-30)24-17-13-18(27)16(23-19(28)7-6-8-21(23)33)14-20(17)32(25(35)29-24)15-26(2,3)4/h3-11,14-15,17H,1,12-13,16H2,2H3;5-8,13-14,33H,1,9-12,15H2,2-4H3/t17-;/m0./s1
• InChIKey: USROCUMGOHOBCB-LMOVPXPDSA-N
• XLogP: 10.53
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.96
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?

The IUPAC name of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one (CID 161182787) is 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one.

What is the SMILES notation for 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?

The canonical SMILES for 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?

The InChIKey is USROCUMGOHOBCB-LMOVPXPDSA-N. The full InChI is InChI=1S/C29H23ClF4N4O2.C26H28ClFN4O3/c1-3-26(39)36-12-13-37(17(2)16-36)27-20-14-22(30)19(18-8-4-6-10-23(18)31)15-25(20)38(28(40)35-27)24-11-7-5-9-21(24)29(32,33)34;1-5-22(34)30-9-11-31(12-10-30)24-17-13-18(27)16(23-19(28)7-6-8-21(23)33)14-20(17)32(25(35)29-24)15-26(2,3)4/h3-11,14-15,17H,1,12-13,16H2,2H3;5-8,13-14,33H,1,9-12,15H2,2-4H3/t17-;/m0./s1.

What are the key properties of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?

6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one has a molecular weight of 1069.96 g/mol, XLogP of 10.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one is sourced from PubChem (CID 161182787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).