8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C39H40FN5O4 — CID 174184306

About 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 174184306) has the molecular formula C39H40FN5O4 and a molecular weight of 661.78 g/mol. Its IUPAC name is 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 174184306
• Molecular Formula: C39H40FN5O4
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.31
• IUPAC Name: 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: C#Cc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CC(C(=O)O)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H40FN5O4/c1-2-22-4-3-5-23-16-29(46)17-32(33(22)23)30-10-11-31-35(34(30)40)42-38(43-36(31)44-18-25-6-7-26(19-44)41-25)49-21-39(12-13-39)20-45-27-8-9-28(45)15-24(14-27)37(47)48/h1,3-5,10-11,16-17,24-28,41,46H,6-9,12-15,18-21H2,(H,47,48)
• InChIKey: AGSQYNNJGYANMN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 174184306) is 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is C#Cc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CC(C(=O)O)C7)CC5)nc4c3F)c12.

What is the InChIKey of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is AGSQYNNJGYANMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN5O4/c1-2-22-4-3-5-23-16-29(46)17-32(33(22)23)30-10-11-31-35(34(30)40)42-38(43-36(31)44-18-25-6-7-26(19-44)41-25)49-21-39(12-13-39)20-45-27-8-9-28(45)15-24(14-27)37(47)48/h1,3-5,10-11,16-17,24-28,41,46H,6-9,12-15,18-21H2,(H,47,48).

What are the key properties of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 661.78 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 174184306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).