5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol

C29H26F2N4O3 — CID 171080925

About 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol (PubChem CID 171080925) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 171080925
• Molecular Formula: C29H26F2N4O3
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6CCO)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C29H26F2N4O3/c1-3-20-24(30)9-4-16-12-19(37)13-23(25(16)20)21-7-8-22-27(26(21)31)32-29(38-2)33-28(22)34-14-17-5-6-18(15-34)35(17)10-11-36/h1,4,7-9,12-13,17-18,36-37H,5-6,10-11,14-15H2,2H3
• InChIKey: UTHILTGOIQQWOT-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol (CID 171080925) is 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6CCO)nc(OC)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is UTHILTGOIQQWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-3-20-24(30)9-4-16-12-19(37)13-23(25(16)20)21-7-8-22-27(26(21)31)32-29(38-2)33-28(22)34-14-17-5-6-18(15-34)35(17)10-11-36/h1,4,7-9,12-13,17-18,36-37H,5-6,10-11,14-15H2,2H3.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 516.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171080925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).