4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C29H32FN5O2 — CID 162765842

About 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 162765842) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 162765842
• Molecular Formula: C29H32FN5O2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.25
• IUPAC Name: 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CC(C)(CN)COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H32FN5O2/c1-29(2,15-31)16-37-28-33-26-23(27(34-28)35-13-18-7-8-19(14-35)32-18)10-9-22(25(26)30)24-12-20(36)11-17-5-3-4-6-21(17)24/h3-6,9-12,18-19,32,36H,7-8,13-16,31H2,1-2H3
• InChIKey: GBMPJDGILZSXBJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 162765842) is 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CC(C)(CN)COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is GBMPJDGILZSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-29(2,15-31)16-37-28-33-26-23(27(34-28)35-13-18-7-8-19(14-35)32-18)10-9-22(25(26)30)24-12-20(36)11-17-5-3-4-6-21(17)24/h3-6,9-12,18-19,32,36H,7-8,13-16,31H2,1-2H3.

What are the key properties of 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 501.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 162765842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).