6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline

C31H33ClFN5O — CID 170092625

About 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline (PubChem CID 170092625) has the molecular formula C31H33ClFN5O and a molecular weight of 546.09 g/mol. Its IUPAC name is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline.

Molecular Properties

• Compound Name: 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline
• PubChem CID: 170092625
• Molecular Formula: C31H33ClFN5O
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.24
• IUPAC Name: 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline
• SMILES: Cc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCCC4CCN4C)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C31H33ClFN5O/c1-18-13-19-5-3-4-6-23(19)24(14-18)27-26(32)15-25-29(28(27)33)35-31(39-12-10-22-9-11-37(22)2)36-30(25)38-16-20-7-8-21(17-38)34-20/h3-6,13-15,20-22,34H,7-12,16-17H2,1-2H3
• InChIKey: PDJIFSXIYQNQDB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline?

The IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline (CID 170092625) is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline.

What is the SMILES notation for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline?

The canonical SMILES for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline is Cc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCCC4CCN4C)nc3c2F)c2ccccc2c1.

What is the InChIKey of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline?

The InChIKey is PDJIFSXIYQNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O/c1-18-13-19-5-3-4-6-23(19)24(14-18)27-26(32)15-25-29(28(27)33)35-31(39-12-10-22-9-11-37(22)2)36-30(25)38-16-20-7-8-21(17-38)34-20/h3-6,13-15,20-22,34H,7-12,16-17H2,1-2H3.

What are the key properties of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline?

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline has a molecular weight of 546.09 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline is sourced from PubChem (CID 170092625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).