N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide

C31H34FN5O3 — CID 162766070

About N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide

N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide (PubChem CID 162766070) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide
• PubChem CID: 162766070
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide
• SMILES: CC(=O)NCC(C)(C)COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C31H34FN5O3/c1-18(38)33-16-31(2,3)17-40-30-35-28-25(29(36-30)37-14-20-8-9-21(15-37)34-20)11-10-24(27(28)32)26-13-22(39)12-19-6-4-5-7-23(19)26/h4-7,10-13,20-21,34,39H,8-9,14-17H2,1-3H3,(H,33,38)
• InChIKey: OOSSXLKPZXLHHK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide?

The IUPAC name of N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide (CID 162766070) is N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide.

What is the SMILES notation for N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide?

The canonical SMILES for N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide is CC(=O)NCC(C)(C)COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide?

The InChIKey is OOSSXLKPZXLHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-18(38)33-16-31(2,3)17-40-30-35-28-25(29(36-30)37-14-20-8-9-21(15-37)34-20)11-10-24(27(28)32)26-13-22(39)12-19-6-4-5-7-23(19)26/h4-7,10-13,20-21,34,39H,8-9,14-17H2,1-3H3,(H,33,38).

What are the key properties of N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide?

N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide has a molecular weight of 543.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]acetamide is sourced from PubChem (CID 162766070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).