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

C36H36F3N5O3 — CID 170926430

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170926430) has the molecular formula C36H36F3N5O3 and a molecular weight of 643.71 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-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)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170926430
• Molecular Formula: C36H36F3N5O3
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC[C@H]6C)CC5)nc4c3F)c12
• InChI: InChI=1S/C36H36F3N5O3/c1-3-25-28(37)7-4-21-12-24(45)13-26(30(21)25)31-29(38)14-27-33(32(31)39)41-35(42-34(27)44-15-22-5-6-23(16-44)40-22)47-19-36(8-9-36)18-43-10-11-46-17-20(43)2/h1,4,7,12-14,20,22-23,40,45H,5-6,8-11,15-19H2,2H3/t20-,22?,23?/m1/s1
• InChIKey: XTDQODWWYSDJMH-RDABAPPSSA-N
• XLogP: 5.37
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	5.37
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)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-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)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170926430) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-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)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-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)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC[C@H]6C)CC5)nc4c3F)c12.

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

The InChIKey is XTDQODWWYSDJMH-RDABAPPSSA-N. The full InChI is InChI=1S/C36H36F3N5O3/c1-3-25-28(37)7-4-21-12-24(45)13-26(30(21)25)31-29(38)14-27-33(32(31)39)41-35(42-34(27)44-15-22-5-6-23(16-44)40-22)47-19-36(8-9-36)18-43-10-11-46-17-20(43)2/h1,4,7,12-14,20,22-23,40,45H,5-6,8-11,15-19H2,2H3/t20-,22?,23?/m1/s1.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 643.71 g/mol, XLogP of 5.37, 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)-6,8-difluoro-2-[[1-[[(3R)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170926430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).