[1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane

C27H38BrF2N3OSi — CID 174273189

About [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane

[1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 174273189) has the molecular formula C27H38BrF2N3OSi and a molecular weight of 566.61 g/mol. Its IUPAC name is [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 174273189
• Molecular Formula: C27H38BrF2N3OSi
• Molecular Weight: 566.61 g/mol
• Exact Mass: 565.19
• IUPAC Name: [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OCC1(CCc2nc(N3CC4CCC(C4)C3)c3cc(F)c(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C27H38BrF2N3OSi/c1-26(2,3)35(4,5)34-16-27(10-11-27)9-8-21-31-24-19(13-20(29)22(28)23(24)30)25(32-21)33-14-17-6-7-18(12-17)15-33/h13,17-18H,6-12,14-16H2,1-5H3
• InChIKey: WBTNDSLWSHSZFA-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane (CID 174273189) is [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1(CCc2nc(N3CC4CCC(C4)C3)c3cc(F)c(Br)c(F)c3n2)CC1.

What is the InChIKey of [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is WBTNDSLWSHSZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrF2N3OSi/c1-26(2,3)35(4,5)34-16-27(10-11-27)9-8-21-31-24-19(13-20(29)22(28)23(24)30)25(32-21)33-14-17-6-7-18(12-17)15-33/h13,17-18H,6-12,14-16H2,1-5H3.

What are the key properties of [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane?

[1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 566.61 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6,8-difluoroquinazolin-2-yl]ethyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174273189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).