4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H38F5N5O3 — CID 174183951

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174183951) has the molecular formula C39H38F5N5O3 and a molecular weight of 719.76 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-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)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174183951
• Molecular Formula: C39H38F5N5O3
• Molecular Weight: 719.76 g/mol
• Exact Mass: 719.29
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-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(CN6CCOCC67CCC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H38F5N5O3/c1-2-26-30(40)7-4-22-14-25(50)15-27(31(22)26)32-29(39(42,43)44)16-28-34(33(32)41)46-36(47-35(28)48-17-23-5-6-24(18-48)45-23)52-20-37(10-11-37)19-49-12-13-51-21-38(49)8-3-9-38/h1,4,7,14-16,23-24,45,50H,3,5-6,8-13,17-21H2
• InChIKey: RXPGSUVYEZDDKP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.76
LogP ≤ 5	6.79
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-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-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)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174183951) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-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)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-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)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-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(CN6CCOCC67CCC7)CC5)nc4c3F)c12.

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

The InChIKey is RXPGSUVYEZDDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F5N5O3/c1-2-26-30(40)7-4-22-14-25(50)15-27(31(22)26)32-29(39(42,43)44)16-28-34(33(32)41)46-36(47-35(28)48-17-23-5-6-24(18-48)45-23)52-20-37(10-11-37)19-49-12-13-51-21-38(49)8-3-9-38/h1,4,7,14-16,23-24,45,50H,3,5-6,8-13,17-21H2.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 719.76 g/mol, XLogP of 6.79, 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-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174183951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).