3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide

C38H43F3N8O — CID 166478486

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (PubChem CID 166478486) has the molecular formula C38H43F3N8O and a molecular weight of 684.81 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
• PubChem CID: 166478486
• Molecular Formula: C38H43F3N8O
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.35
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cccc5c4CC(F)(F)CC5)c(CCC#N)cc3c2n1C1C2CNC1C2
• InChI: InChI=1S/C38H43F3N8O/c1-46(2)24-19-48(20-24)37-34-36(49(35-23-16-28(35)43-18-23)29(44-34)10-11-30(50)47(3)4)26-15-22(8-6-14-42)31(32(39)33(26)45-37)25-9-5-7-21-12-13-38(40,41)17-27(21)25/h5,7,9,15,23-24,28,35,43H,6,8,10-13,16-20H2,1-4H3
• InChIKey: CDOMJSQVJDEQQO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (CID 166478486) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cccc5c4CC(F)(F)CC5)c(CCC#N)cc3c2n1C1C2CNC1C2.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

The InChIKey is CDOMJSQVJDEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N8O/c1-46(2)24-19-48(20-24)37-34-36(49(35-23-16-28(35)43-18-23)29(44-34)10-11-30(50)47(3)4)26-15-22(8-6-14-42)31(32(39)33(26)45-37)25-9-5-7-21-12-13-38(40,41)17-27(21)25/h5,7,9,15,23-24,28,35,43H,6,8,10-13,16-20H2,1-4H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 684.81 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(7,7-difluoro-6,8-dihydro-5H-naphthalen-1-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 166478486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).