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

C26H29FN6O3 — CID 163286374

IUPAC1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)C5)cc4)cc3c21
InChIInChI=1S/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34)
InChIKeyNHAYGJSVNRVADE-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.98
Rot. Bonds8

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

1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea (PubChem CID 163286374) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
PubChem CID163286374
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)C5)cc4)cc3c21
InChIInChI=1S/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34)
InChIKeyNHAYGJSVNRVADE-UHFFFAOYSA-N
XLogP2.98
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoroazetidin-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-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea (CID 163286374) is 1-[2-(3-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-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)C5)cc4)cc3c21.
What is the InChIKey of 1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea?
The InChIKey is NHAYGJSVNRVADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34).
What are the key properties of 1-[2-(3-fluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea?
1-[2-(3-fluoroazetidin-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 492.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoroazetidin-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 163286374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).