6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one

C32H32ClFN4O3 — CID 146235100

About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one (PubChem CID 146235100) has the molecular formula C32H32ClFN4O3 and a molecular weight of 575.08 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one
• PubChem CID: 146235100
• Molecular Formula: C32H32ClFN4O3
• Molecular Weight: 575.08 g/mol
• Exact Mass: 574.21
• IUPAC Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClFN4O3/c1-6-28(40)36-13-14-37(20(5)17-36)31-23-15-24(33)22(29-25(34)11-8-12-27(29)39)16-26(23)38(32(41)35-31)30-19(4)9-7-10-21(30)18(2)3/h6-12,15-16,18,20,39H,1,13-14,17H2,2-5H3/t20-/m0/s1
• InChIKey: DICAHQRPOAGEPO-FQEVSTJZSA-N
• XLogP: 6.21
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.08
LogP ≤ 5	6.21
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 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one?

The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one (CID 146235100) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one.

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

The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is DICAHQRPOAGEPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32ClFN4O3/c1-6-28(40)36-13-14-37(20(5)17-36)31-23-15-24(33)22(29-25(34)11-8-12-27(29)39)16-26(23)38(32(41)35-31)30-19(4)9-7-10-21(30)18(2)3/h6-12,15-16,18,20,39H,1,13-14,17H2,2-5H3/t20-/m0/s1.

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one has a molecular weight of 575.08 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one is sourced from PubChem (CID 146235100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).