2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C38H36BrClF2N4O2Si — CID 178152967

About 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 178152967) has the molecular formula C38H36BrClF2N4O2Si and a molecular weight of 762.17 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 178152967
• Molecular Formula: C38H36BrClF2N4O2Si
• Molecular Weight: 762.17 g/mol
• Exact Mass: 760.14
• IUPAC Name: 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(CBr)C(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c(Cl)cc23)CC1
• InChI: InChI=1S/C38H36BrClF2N4O2Si/c1-25(23-39)37(47)46-20-18-45(19-21-46)36-28-22-29(40)32(34(42)35(28)43-24-44-36)33-30(41)16-11-17-31(33)48-49(38(2,3)4,26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,24H,1,18-21,23H2,2-4H3
• InChIKey: XBEZAYSQLVLOFA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.17
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 178152967) is 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(CBr)C(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c(Cl)cc23)CC1.

What is the InChIKey of 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XBEZAYSQLVLOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BrClF2N4O2Si/c1-25(23-39)37(47)46-20-18-45(19-21-46)36-28-22-29(40)32(34(42)35(28)43-24-44-36)33-30(41)16-11-17-31(33)48-49(38(2,3)4,26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,24H,1,18-21,23H2,2-4H3.

What are the key properties of 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 762.17 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)-1-[4-[7-[2-[tert-butyl(diphenyl)silyl]oxy-6-fluorophenyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178152967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).