8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane

C36H37F2N5O2 — CID 170113359

About 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane

8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 170113359) has the molecular formula C36H37F2N5O2 and a molecular weight of 609.72 g/mol. Its IUPAC name is 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane
• PubChem CID: 170113359
• Molecular Formula: C36H37F2N5O2
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.29
• IUPAC Name: 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane
• SMILES: C#Cc1cccc2cc(C)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCCCN5C6CCC5COC6)nc4c3F)c12
• InChI: InChI=1S/C36H37F2N5O2/c1-3-22-6-4-7-23-14-21(2)15-28(31(22)23)32-30(37)16-29-34(33(32)38)40-36(41-35(29)42-17-24-8-9-25(18-42)39-24)45-13-5-12-43-26-10-11-27(43)20-44-19-26/h1,4,6-7,14-16,24-27,39H,5,8-13,17-20H2,2H3
• InChIKey: CBIQZLNRPPXATP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane?

The IUPAC name of 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 170113359) is 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane?

The canonical SMILES for 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane is C#Cc1cccc2cc(C)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCCCN5C6CCC5COC6)nc4c3F)c12.

What is the InChIKey of 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane?

The InChIKey is CBIQZLNRPPXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O2/c1-3-22-6-4-7-23-14-21(2)15-28(31(22)23)32-30(37)16-29-34(33(32)38)40-36(41-35(29)42-17-24-8-9-25(18-42)39-24)45-13-5-12-43-26-10-11-27(43)20-44-19-26/h1,4,6-7,14-16,24-27,39H,5,8-13,17-20H2,2H3.

What are the key properties of 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane?

8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 609.72 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-methylnaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 170113359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).