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

C27H21F2N5O3 — CID 56847583

IUPAC4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
SMILESCOc1cc2ncc3c(c2cc1OC(CN)c1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C27H21F2N5O3/c1-33-22-14-32-20-11-23(36-2)24(37-25(13-31)16-4-6-17(28)7-5-16)10-18(20)26(22)34(27(33)35)21-8-3-15(12-30)9-19(21)29/h3-11,14,25H,13,31H2,1-2H3
InChIKeyJJUTUTVPBWPVAJ-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.11
Rot. Bonds6

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

4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile (PubChem CID 56847583) has the molecular formula C27H21F2N5O3 and a molecular weight of 501.49 g/mol. Its IUPAC name is 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
PubChem CID56847583
Molecular FormulaC27H21F2N5O3
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC Name4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile
SMILESCOc1cc2ncc3c(c2cc1OC(CN)c1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C27H21F2N5O3/c1-33-22-14-32-20-11-23(36-2)24(37-25(13-31)16-4-6-17(28)7-5-16)10-18(20)26(22)34(27(33)35)21-8-3-15(12-30)9-19(21)29/h3-11,14,25H,13,31H2,1-2H3
InChIKeyJJUTUTVPBWPVAJ-UHFFFAOYSA-N
XLogP4.11
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile (CID 56847583) is 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile is COc1cc2ncc3c(c2cc1OC(CN)c1ccc(F)cc1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
The InChIKey is JJUTUTVPBWPVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3/c1-33-22-14-32-20-11-23(36-2)24(37-25(13-31)16-4-6-17(28)7-5-16)10-18(20)26(22)34(27(33)35)21-8-3-15(12-30)9-19(21)29/h3-11,14,25H,13,31H2,1-2H3.
What are the key properties of 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile?
4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile has a molecular weight of 501.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-amino-1-(4-fluorophenyl)ethoxy]-7-methoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 56847583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).