3-[[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]-3-azabicyclo[3.2.1]octan-8-one

C38H38FN5O3 — CID 174184323

About 3-[[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]-3-azabicyclo[3.2.1]octan-8-one

3-[[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]-3-azabicyclo[3.2.1]octan-8-one (PubChem CID 174184323) has the molecular formula C38H38FN5O3 and a molecular weight of 631.75 g/mol. Its IUPAC name is 3-[[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]-3-azabicyclo[3.2.1]octan-8-one.

Molecular Properties

• Compound Name: 3-[[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]-3-azabicyclo[3.2.1]octan-8-one
• PubChem CID: 174184323
• Molecular Formula: C38H38FN5O3
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.30
• IUPAC Name: 3-[[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]-3-azabicyclo[3.2.1]octan-8-one
• SMILES: C#Cc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CCC(C6)C7=O)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H38FN5O3/c1-2-22-4-3-5-23-14-28(45)15-31(32(22)23)29-10-11-30-34(33(29)39)41-37(42-36(30)44-18-26-8-9-27(19-44)40-26)47-21-38(12-13-38)20-43-16-24-6-7-25(17-43)35(24)46/h1,3-5,10-11,14-15,24-27,40,45H,6-9,12-13,16-21H2
• InChIKey: UFOAWOOGGSKJBS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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 3-[[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]-3-azabicyclo[3.2.1]octan-8-one?

The IUPAC name of 3-[[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]-3-azabicyclo[3.2.1]octan-8-one (CID 174184323) is 3-[[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]-3-azabicyclo[3.2.1]octan-8-one.

What is the SMILES notation for 3-[[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]-3-azabicyclo[3.2.1]octan-8-one?

The canonical SMILES for 3-[[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]-3-azabicyclo[3.2.1]octan-8-one is C#Cc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CCC(C6)C7=O)CC5)nc4c3F)c12.

What is the InChIKey of 3-[[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]-3-azabicyclo[3.2.1]octan-8-one?

The InChIKey is UFOAWOOGGSKJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O3/c1-2-22-4-3-5-23-14-28(45)15-31(32(22)23)29-10-11-30-34(33(29)39)41-37(42-36(30)44-18-26-8-9-27(19-44)40-26)47-21-38(12-13-38)20-43-16-24-6-7-25(17-43)35(24)46/h1,3-5,10-11,14-15,24-27,40,45H,6-9,12-13,16-21H2.

What are the key properties of 3-[[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]-3-azabicyclo[3.2.1]octan-8-one?

3-[[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]-3-azabicyclo[3.2.1]octan-8-one has a molecular weight of 631.75 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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]-3-azabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 174184323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).