1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

C29H17FN6O — CID 71730194

IUPAC1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESCc1ccc2c(c1)nc1c(C#N)c(-c3cc4ccccc4nc3Oc3ccc(F)cc3)c(C#N)c(N)n12
InChIInChI=1S/C29H17FN6O/c1-16-6-11-25-24(12-16)34-28-22(15-32)26(21(14-31)27(33)36(25)28)20-13-17-4-2-3-5-23(17)35-29(20)37-19-9-7-18(30)8-10-19/h2-13H,33H2,1H3
InChIKeyLATVSETVQZOJIM-UHFFFAOYSA-N
MW484.49 g/mol
LogP6.27
Rot. Bonds3

About 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (PubChem CID 71730194) has the molecular formula C29H17FN6O and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
PubChem CID71730194
Molecular FormulaC29H17FN6O
Molecular Weight484.49 g/mol
Exact Mass484.14
IUPAC Name1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESCc1ccc2c(c1)nc1c(C#N)c(-c3cc4ccccc4nc3Oc3ccc(F)cc3)c(C#N)c(N)n12
InChIInChI=1S/C29H17FN6O/c1-16-6-11-25-24(12-16)34-28-22(15-32)26(21(14-31)27(33)36(25)28)20-13-17-4-2-3-5-23(17)35-29(20)37-19-9-7-18(30)8-10-19/h2-13H,33H2,1H3
InChIKeyLATVSETVQZOJIM-UHFFFAOYSA-N
XLogP6.27
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The IUPAC name of 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (CID 71730194) is 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.
What is the SMILES notation for 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The canonical SMILES for 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is Cc1ccc2c(c1)nc1c(C#N)c(-c3cc4ccccc4nc3Oc3ccc(F)cc3)c(C#N)c(N)n12.
What is the InChIKey of 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The InChIKey is LATVSETVQZOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17FN6O/c1-16-6-11-25-24(12-16)34-28-22(15-32)26(21(14-31)27(33)36(25)28)20-13-17-4-2-3-5-23(17)35-29(20)37-19-9-7-18(30)8-10-19/h2-13H,33H2,1H3.
What are the key properties of 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile has a molecular weight of 484.49 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(4-fluorophenoxy)quinolin-3-yl]-7-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is sourced from PubChem (CID 71730194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).