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

C35H34F3N5O2 — CID 170102852

About 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-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-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 170102852) has the molecular formula C35H34F3N5O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-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-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane
• PubChem CID: 170102852
• Molecular Formula: C35H34F3N5O2
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.27
• IUPAC Name: 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane
• SMILES: C#Cc1c(F)ccc2cccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCCCN5C6CCC5COC6)nc4c3F)c12
• InChI: InChI=1S/C35H34F3N5O2/c1-2-25-28(36)12-7-20-5-3-6-26(30(20)25)31-29(37)15-27-33(32(31)38)40-35(41-34(27)42-16-21-8-9-22(17-42)39-21)45-14-4-13-43-23-10-11-24(43)19-44-18-23/h1,3,5-7,12,15,21-24,39H,4,8-11,13-14,16-19H2
• InChIKey: OBAXLGZUAITQTH-UHFFFAOYSA-N
• XLogP: 5.42
• 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	613.68
LogP ≤ 5	5.42
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-7-fluoronaphthalen-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-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 170102852) is 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-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-7-fluoronaphthalen-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-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane is C#Cc1c(F)ccc2cccc(-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-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane?

The InChIKey is OBAXLGZUAITQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O2/c1-2-25-28(36)12-7-20-5-3-6-26(30(20)25)31-29(37)15-27-33(32(31)38)40-35(41-34(27)42-16-21-8-9-22(17-42)39-21)45-14-4-13-43-23-10-11-24(43)19-44-18-23/h1,3,5-7,12,15,21-24,39H,4,8-11,13-14,16-19H2.

What are the key properties of 8-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-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-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 613.68 g/mol, XLogP of 5.42, 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-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 170102852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).