methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

C40H40F3N5O4 — CID 174184683

About methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 174184683) has the molecular formula C40H40F3N5O4 and a molecular weight of 711.79 g/mol. Its IUPAC name is methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 174184683
• Molecular Formula: C40H40F3N5O4
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.30
• IUPAC Name: methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CC(C(=O)OC)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H40F3N5O4/c1-3-28-31(41)9-4-21-14-27(49)15-29(33(21)28)34-32(42)16-30-36(35(34)43)45-39(46-37(30)47-17-23-5-6-24(18-47)44-23)52-20-40(10-11-40)19-48-25-7-8-26(48)13-22(12-25)38(50)51-2/h1,4,9,14-16,22-26,44,49H,5-8,10-13,17-20H2,2H3
• InChIKey: XVENQJRFKCMWIP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 174184683) is methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CC(C(=O)OC)C7)CC5)nc4c3F)c12.

What is the InChIKey of methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is XVENQJRFKCMWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N5O4/c1-3-28-31(41)9-4-21-14-27(49)15-29(33(21)28)34-32(42)16-30-36(35(34)43)45-39(46-37(30)47-17-23-5-6-24(18-47)44-23)52-20-40(10-11-40)19-48-25-7-8-26(48)13-22(12-25)38(50)51-2/h1,4,9,14-16,22-26,44,49H,5-8,10-13,17-20H2,2H3.

What are the key properties of methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?

methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 711.79 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 174184683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).