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

C38H36F5N5O3 — CID 174183572

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-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-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174183572) has the molecular formula C38H36F5N5O3 and a molecular weight of 705.73 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-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-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174183572
• Molecular Formula: C38H36F5N5O3
• Molecular Weight: 705.73 g/mol
• Exact Mass: 705.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-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(CN6CCOC7(CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H36F5N5O3/c1-2-25-29(39)6-3-21-13-24(49)14-26(30(21)25)31-28(38(41,42)43)15-27-33(32(31)40)45-35(46-34(27)48-16-22-4-5-23(17-48)44-22)50-20-36(7-8-36)18-47-11-12-51-37(19-47)9-10-37/h1,3,6,13-15,22-23,44,49H,4-5,7-12,16-20H2
• InChIKey: NHCCLMFAJAISQM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	6.40
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-(4-oxa-7-azaspiro[2.5]octan-7-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-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174183572) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-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-(4-oxa-7-azaspiro[2.5]octan-7-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-(4-oxa-7-azaspiro[2.5]octan-7-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(CN6CCOC7(CC7)C6)CC5)nc4c3F)c12.

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

The InChIKey is NHCCLMFAJAISQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F5N5O3/c1-2-25-29(39)6-3-21-13-24(49)14-26(30(21)25)31-28(38(41,42)43)15-27-33(32(31)40)45-35(46-34(27)48-16-22-4-5-23(17-48)44-22)50-20-36(7-8-36)18-47-11-12-51-37(19-47)9-10-37/h1,3,6,13-15,22-23,44,49H,4-5,7-12,16-20H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-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-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 705.73 g/mol, XLogP of 6.40, 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-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174183572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).