5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile

C18H14ClFN4O2 — CID 118961476

IUPAC5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESCn1c(C#N)ccc(NCCc2cc3cc(Cl)cc(F)c3[nH]c2=O)c1=O
InChIInChI=1S/C18H14ClFN4O2/c1-24-13(9-21)2-3-15(18(24)26)22-5-4-10-6-11-7-12(19)8-14(20)16(11)23-17(10)25/h2-3,6-8,22H,4-5H2,1H3,(H,23,25)
InChIKeyFJDWMHMHNHVKTN-UHFFFAOYSA-N
MW372.79 g/mol
LogP2.55
Rot. Bonds4

About 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile

5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile (PubChem CID 118961476) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile
PubChem CID118961476
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESCn1c(C#N)ccc(NCCc2cc3cc(Cl)cc(F)c3[nH]c2=O)c1=O
InChIInChI=1S/C18H14ClFN4O2/c1-24-13(9-21)2-3-15(18(24)26)22-5-4-10-6-11-7-12(19)8-14(20)16(11)23-17(10)25/h2-3,6-8,22H,4-5H2,1H3,(H,23,25)
InChIKeyFJDWMHMHNHVKTN-UHFFFAOYSA-N
XLogP2.55
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The IUPAC name of 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile (CID 118961476) is 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The canonical SMILES for 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile is Cn1c(C#N)ccc(NCCc2cc3cc(Cl)cc(F)c3[nH]c2=O)c1=O.
What is the InChIKey of 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
The InChIKey is FJDWMHMHNHVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-24-13(9-21)2-3-15(18(24)26)22-5-4-10-6-11-7-12(19)8-14(20)16(11)23-17(10)25/h2-3,6-8,22H,4-5H2,1H3,(H,23,25).
What are the key properties of 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile?
5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile has a molecular weight of 372.79 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1-methyl-6-oxopyridine-2-carbonitrile is sourced from PubChem (CID 118961476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).