4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile

C26H17BrF2N4O3 — CID 56847465

IUPAC4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccc(F)cc1Br)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C26H17BrF2N4O3/c1-32-22-12-31-20-10-23(35-2)24(36-13-15-4-5-16(28)8-18(15)27)9-17(20)25(22)33(26(32)34)21-6-3-14(11-30)7-19(21)29/h3-10,12H,13H2,1-2H3
InChIKeyCRNRAZPTXPJJAU-UHFFFAOYSA-N
MW551.35 g/mol
LogP5.38
Rot. Bonds5

About 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile

4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile (PubChem CID 56847465) has the molecular formula C26H17BrF2N4O3 and a molecular weight of 551.35 g/mol. Its IUPAC name is 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
PubChem CID56847465
Molecular FormulaC26H17BrF2N4O3
Molecular Weight551.35 g/mol
Exact Mass550.05
IUPAC Name4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1ccc(F)cc1Br)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C26H17BrF2N4O3/c1-32-22-12-31-20-10-23(35-2)24(36-13-15-4-5-16(28)8-18(15)27)9-17(20)25(22)33(26(32)34)21-6-3-14(11-30)7-19(21)29/h3-10,12H,13H2,1-2H3
InChIKeyCRNRAZPTXPJJAU-UHFFFAOYSA-N
XLogP5.38
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.35
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile (CID 56847465) is 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile is COc1cc2ncc3c(c2cc1OCc1ccc(F)cc1Br)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The InChIKey is CRNRAZPTXPJJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrF2N4O3/c1-32-22-12-31-20-10-23(35-2)24(36-13-15-4-5-16(28)8-18(15)27)9-17(20)25(22)33(26(32)34)21-6-3-14(11-30)7-19(21)29/h3-10,12H,13H2,1-2H3.
What are the key properties of 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile has a molecular weight of 551.35 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2-bromo-4-fluorophenyl)methoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 56847465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).