10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C24H13FN4O3 — CID 139368851

IUPAC10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C24H13FN4O3/c25-16-3-7-18(8-4-16)32-19-9-5-17(6-10-19)29-21-11-14(13-26)1-2-15(21)12-20-22(29)27-24(31)28-23(20)30/h1-12H,(H,28,30,31)
InChIKeyBJCNLOLHBKCBSA-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.98
Rot. Bonds3

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

10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368851) has the molecular formula C24H13FN4O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368851
Molecular FormulaC24H13FN4O3
Molecular Weight424.39 g/mol
Exact Mass424.10
IUPAC Name10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C24H13FN4O3/c25-16-3-7-18(8-4-16)32-19-9-5-17(6-10-19)29-21-11-14(13-26)1-2-15(21)12-20-22(29)27-24(31)28-23(20)30/h1-12H,(H,28,30,31)
InChIKeyBJCNLOLHBKCBSA-UHFFFAOYSA-N
XLogP3.98
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368851) is 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1.
What is the InChIKey of 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is BJCNLOLHBKCBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13FN4O3/c25-16-3-7-18(8-4-16)32-19-9-5-17(6-10-19)29-21-11-14(13-26)1-2-15(21)12-20-22(29)27-24(31)28-23(20)30/h1-12H,(H,28,30,31).
What are the key properties of 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 424.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).