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

C26H31FN6O3 — CID 163286302

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(C)c4F)cc3c21
InChIInChI=1S/C26H31FN6O3/c1-16-20(30-25(34)28-10-11-31(2)3)9-7-18(23(16)27)17-6-8-21-19(14-17)24-22(15-29-21)32(4)26(35)33(24)12-13-36-5/h6-9,14-15H,10-13H2,1-5H3,(H2,28,30,34)
InChIKeyGKZCNOWVCLYAIG-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.33
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea (PubChem CID 163286302) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea
PubChem CID163286302
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(C)c4F)cc3c21
InChIInChI=1S/C26H31FN6O3/c1-16-20(30-25(34)28-10-11-31(2)3)9-7-18(23(16)27)17-6-8-21-19(14-17)24-22(15-29-21)32(4)26(35)33(24)12-13-36-5/h6-9,14-15H,10-13H2,1-5H3,(H2,28,30,34)
InChIKeyGKZCNOWVCLYAIG-UHFFFAOYSA-N
XLogP3.33
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea (CID 163286302) is 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea is COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(C)c4F)cc3c21.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea?
The InChIKey is GKZCNOWVCLYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-16-20(30-25(34)28-10-11-31(2)3)9-7-18(23(16)27)17-6-8-21-19(14-17)24-22(15-29-21)32(4)26(35)33(24)12-13-36-5/h6-9,14-15H,10-13H2,1-5H3,(H2,28,30,34).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea?
1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea has a molecular weight of 494.57 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methylphenyl]urea is sourced from PubChem (CID 163286302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).