1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane

C46H48Cl2FN9O2 — CID 145048985

About 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane

1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane (PubChem CID 145048985) has the molecular formula C46H48Cl2FN9O2 and a molecular weight of 848.86 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane
• PubChem CID: 145048985
• Molecular Formula: C46H48Cl2FN9O2
• Molecular Weight: 848.86 g/mol
• Exact Mass: 847.33
• IUPAC Name: 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(Cl)cc23)CC1.CC.CNC/C=C/C(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1
• InChI: InChI=1S/C23H24ClN5O.C21H18ClFN4O.C2H6/c1-25-9-5-8-22(30)28-10-12-29(13-11-28)23-19-14-20(24)18(15-21(19)26-16-27-23)17-6-3-2-4-7-17;1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23;1-2/h2-8,14-16,25H,9-13H2,1H3;2-6,11-13H,1,7-10H2;1-2H3/b8-5+
• InChIKey: DIRBQAWYKGCHHN-RMZRELHQSA-N
• XLogP: 8.32
• TPSA: 110.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.86
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane?

The IUPAC name of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane (CID 145048985) is 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane.

What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane?

The canonical SMILES for 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(Cl)cc23)CC1.CC.CNC/C=C/C(=O)N1CCN(c2ncnc3cc(-c4ccccc4)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane?

The InChIKey is DIRBQAWYKGCHHN-RMZRELHQSA-N. The full InChI is InChI=1S/C23H24ClN5O.C21H18ClFN4O.C2H6/c1-25-9-5-8-22(30)28-10-12-29(13-11-28)23-19-14-20(24)18(15-21(19)26-16-27-23)17-6-3-2-4-7-17;1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23;1-2/h2-8,14-16,25H,9-13H2,1H3;2-6,11-13H,1,7-10H2;1-2H3/b8-5+;;.

What are the key properties of 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane?

1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane has a molecular weight of 848.86 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-(6-chloro-7-phenylquinazolin-4-yl)piperazin-1-yl]-4-(methylamino)but-2-en-1-one;ethane is sourced from PubChem (CID 145048985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).