N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide

C31H34FN5O4 — CID 167400071

About N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide

N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide (PubChem CID 167400071) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide
• PubChem CID: 167400071
• Molecular Formula: C31H34FN5O4
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide
• SMILES: CC(C)(CNC(=O)CO)COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C31H34FN5O4/c1-31(2,16-33-26(40)15-38)17-41-30-35-28-24(29(36-30)37-13-19-7-8-20(14-37)34-19)10-9-23(27(28)32)25-12-21(39)11-18-5-3-4-6-22(18)25/h3-6,9-12,19-20,34,38-39H,7-8,13-17H2,1-2H3,(H,33,40)/t19-,20+
• InChIKey: WBXMMUUNFKCBBV-BGYRXZFFSA-N
• XLogP: 3.75
• TPSA: 119.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide?

The IUPAC name of N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide (CID 167400071) is N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide?

The canonical SMILES for N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide is CC(C)(CNC(=O)CO)COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide?

The InChIKey is WBXMMUUNFKCBBV-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-31(2,16-33-26(40)15-38)17-41-30-35-28-24(29(36-30)37-13-19-7-8-20(14-37)34-19)10-9-23(27(28)32)25-12-21(39)11-18-5-3-4-6-22(18)25/h3-6,9-12,19-20,34,38-39H,7-8,13-17H2,1-2H3,(H,33,40)/t19-,20+.

What are the key properties of N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide?

N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide has a molecular weight of 559.64 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropyl]-2-hydroxyacetamide is sourced from PubChem (CID 167400071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).