4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H40F2N6O2 — CID 174184426

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174184426) has the molecular formula C38H40F2N6O2 and a molecular weight of 650.77 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174184426
• Molecular Formula: C38H40F2N6O2
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.32
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CCC6CN7C)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H40F2N6O2/c1-3-28-32(39)11-4-22-14-27(47)15-31(33(22)28)29-9-10-30-35(34(29)40)42-37(43-36(30)45-16-23-5-6-24(17-45)41-23)48-21-38(12-13-38)20-46-19-25-7-8-26(46)18-44(25)2/h1,4,9-11,14-15,23-26,41,47H,5-8,12-13,16-21H2,2H3
• InChIKey: UIFASQHYTJRFDX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174184426) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CCC6CN7C)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is UIFASQHYTJRFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N6O2/c1-3-28-32(39)11-4-22-14-27(47)15-31(33(22)28)29-9-10-30-35(34(29)40)42-37(43-36(30)45-16-23-5-6-24(17-45)41-23)48-21-38(12-13-38)20-46-19-25-7-8-26(46)18-44(25)2/h1,4,9-11,14-15,23-26,41,47H,5-8,12-13,16-21H2,2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 650.77 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174184426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).