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

C38H36F5N5O3S — CID 174185026

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174185026) has the molecular formula C38H36F5N5O3S and a molecular weight of 737.80 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)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-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174185026
• Molecular Formula: C38H36F5N5O3S
• Molecular Weight: 737.80 g/mol
• Exact Mass: 737.25
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(SC(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H36F5N5O3S/c1-2-26-29(39)8-3-20-11-25(49)12-27(31(20)26)32-30(52-38(41,42)43)13-28-34(33(32)40)45-36(46-35(28)47-14-21-4-5-22(15-47)44-21)51-19-37(9-10-37)18-48-23-6-7-24(48)17-50-16-23/h1,3,8,11-13,21-24,44,49H,4-7,9-10,14-19H2
• InChIKey: PRTUWGHMLNNSCU-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.80
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)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-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174185026) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)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-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)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-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(SC(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6COC7)CC5)nc4c3F)c12.

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

The InChIKey is PRTUWGHMLNNSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F5N5O3S/c1-2-26-29(39)8-3-20-11-25(49)12-27(31(20)26)32-30(52-38(41,42)43)13-28-34(33(32)40)45-36(46-35(28)47-14-21-4-5-22(15-47)44-21)51-19-37(9-10-37)18-48-23-6-7-24(48)17-50-16-23/h1,3,8,11-13,21-24,44,49H,4-7,9-10,14-19H2.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 737.80 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174185026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).