4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol

C31H33FN6O — CID 162766489

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 162766489) has the molecular formula C31H33FN6O and a molecular weight of 524.64 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 162766489
• Molecular Formula: C31H33FN6O
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCCC12CN(c1nc(N3CC4CCC(C3)N4)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n1)C2
• InChI: InChI=1S/C31H33FN6O/c1-36-12-4-11-31(36)17-38(18-31)30-34-28-25(29(35-30)37-15-20-7-8-21(16-37)33-20)10-9-24(27(28)32)26-14-22(39)13-19-5-2-3-6-23(19)26/h2-3,5-6,9-10,13-14,20-21,33,39H,4,7-8,11-12,15-18H2,1H3
• InChIKey: DBDLYXGUQKMMSS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol (CID 162766489) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol is CN1CCCC12CN(c1nc(N3CC4CCC(C3)N4)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n1)C2.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is DBDLYXGUQKMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O/c1-36-12-4-11-31(36)17-38(18-31)30-34-28-25(29(35-30)37-15-20-7-8-21(16-37)33-20)10-9-24(27(28)32)26-14-22(39)13-19-5-2-3-6-23(19)26/h2-3,5-6,9-10,13-14,20-21,33,39H,4,7-8,11-12,15-18H2,1H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 524.64 g/mol, XLogP of 4.52, 3 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)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 162766489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).