4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H36F7N5O2 — CID 174183949

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174183949) has the molecular formula C39H36F7N5O2 and a molecular weight of 739.74 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-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-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174183949
• Molecular Formula: C39H36F7N5O2
• Molecular Weight: 739.74 g/mol
• Exact Mass: 739.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC7(C6)CC7(F)F)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H36F7N5O2/c1-2-25-29(40)7-4-21-12-24(52)13-26(30(21)25)31-28(39(44,45)46)14-27-33(32(31)41)48-35(49-34(27)51-15-22-5-6-23(16-51)47-22)53-20-36(9-10-36)18-50-11-3-8-37(19-50)17-38(37,42)43/h1,4,7,12-14,22-23,47,52H,3,5-6,8-11,15-20H2
• InChIKey: LFEXCSLKDCSHKD-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.74
LogP ≤ 5	7.65
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-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-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-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174183949) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)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)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-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-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC7(C6)CC7(F)F)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is LFEXCSLKDCSHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F7N5O2/c1-2-25-29(40)7-4-21-12-24(52)13-26(30(21)25)31-28(39(44,45)46)14-27-33(32(31)41)48-35(49-34(27)51-15-22-5-6-23(16-51)47-22)53-20-36(9-10-36)18-50-11-3-8-37(19-50)17-38(37,42)43/h1,4,7,12-14,22-23,47,52H,3,5-6,8-11,15-20H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 739.74 g/mol, XLogP of 7.65, 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-5-azaspiro[2.5]octan-5-yl)methyl]cyclopropyl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174183949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).