10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C18H9FN4O2 — CID 71819007

IUPAC10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(F)c3)c2c1
InChIInChI=1S/C18H9FN4O2/c19-12-2-1-3-13(8-12)23-15-6-10(9-20)4-5-11(15)7-14-16(23)21-18(25)22-17(14)24/h1-8H,(H,22,24,25)
InChIKeyVKJADGNTZGKQPY-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.19
Rot. Bonds1

About 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 71819007) has the molecular formula C18H9FN4O2 and a molecular weight of 332.29 g/mol. Its IUPAC name is 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID71819007
Molecular FormulaC18H9FN4O2
Molecular Weight332.29 g/mol
Exact Mass332.07
IUPAC Name10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(F)c3)c2c1
InChIInChI=1S/C18H9FN4O2/c19-12-2-1-3-13(8-12)23-15-6-10(9-20)4-5-11(15)7-14-16(23)21-18(25)22-17(14)24/h1-8H,(H,22,24,25)
InChIKeyVKJADGNTZGKQPY-UHFFFAOYSA-N
XLogP2.19
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368975
10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile;10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 159241721
methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate
CID 139368955
10-(3-methylphenyl)pyrimido[4,5-b]quinoline-2,4-dione
CID 930888
N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide
CID 71819145
3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112598512
4-(3-fluorophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007033
2-(3-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034830
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
3-fluorobenzonitrile;hydrochloride
CID 140590350
14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione
CID 56726645
4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile
CID 67207270

Frequently Asked Questions

What is the IUPAC name of 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 71819007) is 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(F)c3)c2c1.
What is the InChIKey of 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is VKJADGNTZGKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9FN4O2/c19-12-2-1-3-13(8-12)23-15-6-10(9-20)4-5-11(15)7-14-16(23)21-18(25)22-17(14)24/h1-8H,(H,22,24,25).
What are the key properties of 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 332.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluorophenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 71819007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).