4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H39F4N5O2 — CID 174184353

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174184353) has the molecular formula C39H39F4N5O2 and a molecular weight of 685.77 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174184353
• Molecular Formula: C39H39F4N5O2
• Molecular Weight: 685.77 g/mol
• Exact Mass: 685.30
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(F)(F)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H39F4N5O2/c1-2-27-31(40)8-3-23-15-26(49)16-30(32(23)27)28-6-7-29-34(33(28)41)45-36(46-35(29)48-17-24-4-5-25(18-48)44-24)50-22-38(9-10-38)21-47-13-11-37(12-14-47)19-39(42,43)20-37/h1,3,6-8,15-16,24-25,44,49H,4-5,9-14,17-22H2
• InChIKey: JDBFHGJWGRNCIP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174184353) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-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)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(F)(F)C7)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is JDBFHGJWGRNCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F4N5O2/c1-2-27-31(40)8-3-23-15-26(49)16-30(32(23)27)28-6-7-29-34(33(28)41)45-36(46-35(29)48-17-24-4-5-25(18-48)44-24)50-22-38(9-10-38)21-47-13-11-37(12-14-47)19-39(42,43)20-37/h1,3,6-8,15-16,24-25,44,49H,4-5,9-14,17-22H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 685.77 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174184353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).