1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C48H48Cl2F4N8O7P2 — CID 145168634

About 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 145168634) has the molecular formula C48H48Cl2F4N8O7P2 and a molecular weight of 1057.81 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145168634
• Molecular Formula: C48H48Cl2F4N8O7P2
• Molecular Weight: 1057.81 g/mol
• Exact Mass: 1056.24
• IUPAC Name: 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(P(C)(C)=O)nc3c(F)c(-c4c(F)cccc4OOC(C=C)N4CCN(c5nc(OCCP(C)(C)=O)nc6c(F)c(-c7c(O)cccc7F)c(Cl)cc56)CC4)c(Cl)cc23)CC1
• InChI: InChI=1S/C48H48Cl2F4N8O7P2/c1-7-35(64)59-15-19-62(20-16-59)46-28-26-30(50)38(42(54)44(28)56-48(58-46)71(5,6)66)40-32(52)12-10-14-34(40)68-69-36(8-2)60-17-21-61(22-18-60)45-27-25-29(49)37(39-31(51)11-9-13-33(39)63)41(53)43(27)55-47(57-45)67-23-24-70(3,4)65/h7-14,25-26,36,63H,1-2,15-24H2,3-6H3
• InChIKey: BTPJGFAHAFJXDD-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 163.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.81
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 145168634) is 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(P(C)(C)=O)nc3c(F)c(-c4c(F)cccc4OOC(C=C)N4CCN(c5nc(OCCP(C)(C)=O)nc6c(F)c(-c7c(O)cccc7F)c(Cl)cc56)CC4)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BTPJGFAHAFJXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Cl2F4N8O7P2/c1-7-35(64)59-15-19-62(20-16-59)46-28-26-30(50)38(42(54)44(28)56-48(58-46)71(5,6)66)40-32(52)12-10-14-34(40)68-69-36(8-2)60-17-21-61(22-18-60)45-27-25-29(49)37(39-31(51)11-9-13-33(39)63)41(53)43(27)55-47(57-45)67-23-24-70(3,4)65/h7-14,25-26,36,63H,1-2,15-24H2,3-6H3.

What are the key properties of 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1057.81 g/mol, XLogP of 9.20, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145168634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).