1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea

C26H28F2N6O3 — CID 163286369

About 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea

1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea (PubChem CID 163286369) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
• PubChem CID: 163286369
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
• SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)(F)C5)cc4)cc3c21
• InChI: InChI=1S/C26H28F2N6O3/c1-32-22-14-30-21-8-5-18(13-20(21)23(22)34(25(32)36)11-12-37-2)17-3-6-19(7-4-17)31-24(35)29-9-10-33-15-26(27,28)16-33/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,29,31,35)
• InChIKey: FZXAMCJHGDJPPM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea?

The IUPAC name of 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea (CID 163286369) is 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea.

What is the SMILES notation for 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea?

The canonical SMILES for 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea is COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)(F)C5)cc4)cc3c21.

What is the InChIKey of 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea?

The InChIKey is FZXAMCJHGDJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-32-22-14-30-21-8-5-18(13-20(21)23(22)34(25(32)36)11-12-37-2)17-3-6-19(7-4-17)31-24(35)29-9-10-33-15-26(27,28)16-33/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,29,31,35).

What are the key properties of 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea?

1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea has a molecular weight of 510.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea is sourced from PubChem (CID 163286369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).