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

C24H13FN4O3 — CID 139368820

IUPAC3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)n(-c4ccc(F)cc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C24H13FN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
InChIKeyBWIRLXQFWRPYSR-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.36
Rot. Bonds2

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

3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368820) has the molecular formula C24H13FN4O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368820
Molecular FormulaC24H13FN4O3
Molecular Weight424.39 g/mol
Exact Mass424.10
IUPAC Name3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)n(-c4ccc(F)cc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C24H13FN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
InChIKeyBWIRLXQFWRPYSR-UHFFFAOYSA-N
XLogP3.36
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368820) is 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)n(-c4ccc(F)cc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1.
What is the InChIKey of 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is BWIRLXQFWRPYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13FN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H.
What are the key properties of 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 424.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).