5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile

C28H24FN7O — CID 146249022

IUPAC5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4cccc(F)c4)cc3c2n1-c1cc(C#N)c(N2CCOCC2)nc1C
InChIInChI=1S/C28H24FN7O/c1-17-24(14-20(15-30)27(33-17)35-8-10-37-11-9-35)36-26-22-13-19(18-4-3-5-21(29)12-18)6-7-23(22)32-16-25(26)34(2)28(36)31/h3-7,12-14,16,31H,8-11H2,1-2H3/b31-28+
InChIKeyZXFVQWVVVGUARZ-CCFHIKDMSA-N
MW493.55 g/mol
LogP4.21
Rot. Bonds3

About 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile

5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile (PubChem CID 146249022) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile
PubChem CID146249022
Molecular FormulaC28H24FN7O
Molecular Weight493.55 g/mol
Exact Mass493.20
IUPAC Name5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4cccc(F)c4)cc3c2n1-c1cc(C#N)c(N2CCOCC2)nc1C
InChIInChI=1S/C28H24FN7O/c1-17-24(14-20(15-30)27(33-17)35-8-10-37-11-9-35)36-26-22-13-19(18-4-3-5-21(29)12-18)6-7-23(22)32-16-25(26)34(2)28(36)31/h3-7,12-14,16,31H,8-11H2,1-2H3/b31-28+
InChIKeyZXFVQWVVVGUARZ-CCFHIKDMSA-N
XLogP4.21
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile (CID 146249022) is 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile is [H]/N=c1\n(C)c2cnc3ccc(-c4cccc(F)c4)cc3c2n1-c1cc(C#N)c(N2CCOCC2)nc1C.
What is the InChIKey of 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is ZXFVQWVVVGUARZ-CCFHIKDMSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-17-24(14-20(15-30)27(33-17)35-8-10-37-11-9-35)36-26-22-13-19(18-4-3-5-21(29)12-18)6-7-23(22)32-16-25(26)34(2)28(36)31/h3-7,12-14,16,31H,8-11H2,1-2H3/b31-28+.
What are the key properties of 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile?
5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 493.55 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 146249022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).