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

C30H31FN4O4 — CID 162766026

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

methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate (PubChem CID 162766026) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate
• PubChem CID: 162766026
• Molecular Formula: C30H31FN4O4
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.23
• IUPAC Name: methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C30H31FN4O4/c1-30(2,28(37)38-3)16-39-29-33-26-23(27(34-29)35-14-18-8-9-19(15-35)32-18)11-10-22(25(26)31)24-13-20(36)12-17-6-4-5-7-21(17)24/h4-7,10-13,18-19,32,36H,8-9,14-16H2,1-3H3
• InChIKey: GTVJBAKGVWOKDJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate (CID 162766026) is methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate.

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

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

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

The InChIKey is GTVJBAKGVWOKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-30(2,28(37)38-3)16-39-29-33-26-23(27(34-29)35-14-18-8-9-19(15-35)32-18)11-10-22(25(26)31)24-13-20(36)12-17-6-4-5-7-21(17)24/h4-7,10-13,18-19,32,36H,8-9,14-16H2,1-3H3.

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

methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate has a molecular weight of 530.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 162766026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).