2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline

C34H36ClF2N5O — CID 170088924

About 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline

2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline (PubChem CID 170088924) has the molecular formula C34H36ClF2N5O and a molecular weight of 604.15 g/mol. Its IUPAC name is 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline.

Molecular Properties

• Compound Name: 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline
• PubChem CID: 170088924
• Molecular Formula: C34H36ClF2N5O
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.26
• IUPAC Name: 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline
• SMILES: Fc1ccc2ccccc2c1-c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CC4CCC3CC4)nc2c1F
• InChI: InChI=1S/C34H36ClF2N5O/c35-27-16-26-32(31(37)30(27)29-25-5-2-1-4-21(25)8-13-28(29)36)39-34(40-33(26)42-18-22-9-10-23(19-42)38-22)43-15-3-14-41-17-20-6-11-24(41)12-7-20/h1-2,4-5,8,13,16,20,22-24,38H,3,6-7,9-12,14-15,17-19H2
• InChIKey: LYWRSZOWODXSGZ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?

The IUPAC name of 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline (CID 170088924) is 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline.

What is the SMILES notation for 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?

The canonical SMILES for 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline is Fc1ccc2ccccc2c1-c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CC4CCC3CC4)nc2c1F.

What is the InChIKey of 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?

The InChIKey is LYWRSZOWODXSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF2N5O/c35-27-16-26-32(31(37)30(27)29-25-5-2-1-4-21(25)8-13-28(29)36)39-34(40-33(26)42-18-22-9-10-23(19-42)38-22)43-15-3-14-41-17-20-6-11-24(41)12-7-20/h1-2,4-5,8,13,16,20,22-24,38H,3,6-7,9-12,14-15,17-19H2.

What are the key properties of 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?

2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline has a molecular weight of 604.15 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoronaphthalen-1-yl)quinazoline is sourced from PubChem (CID 170088924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).