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

C19H10F2N4O3 — CID 139368887

IUPAC10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OC(F)F)cc3)c2c1
InChIInChI=1S/C19H10F2N4O3/c20-18(21)28-13-5-3-12(4-6-13)25-15-7-10(9-22)1-2-11(15)8-14-16(25)23-19(27)24-17(14)26/h1-8,18H,(H,24,26,27)
InChIKeyNQNNZQMNLFFUIU-UHFFFAOYSA-N
MW380.31 g/mol
LogP2.65
Rot. Bonds3

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

10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368887) has the molecular formula C19H10F2N4O3 and a molecular weight of 380.31 g/mol. Its IUPAC name is 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368887
Molecular FormulaC19H10F2N4O3
Molecular Weight380.31 g/mol
Exact Mass380.07
IUPAC Name10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OC(F)F)cc3)c2c1
InChIInChI=1S/C19H10F2N4O3/c20-18(21)28-13-5-3-12(4-6-13)25-15-7-10(9-22)1-2-11(15)8-14-16(25)23-19(27)24-17(14)26/h1-8,18H,(H,24,26,27)
InChIKeyNQNNZQMNLFFUIU-UHFFFAOYSA-N
XLogP2.65
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368887) is 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OC(F)F)cc3)c2c1.
What is the InChIKey of 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is NQNNZQMNLFFUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2N4O3/c20-18(21)28-13-5-3-12(4-6-13)25-15-7-10(9-22)1-2-11(15)8-14-16(25)23-19(27)24-17(14)26/h1-8,18H,(H,24,26,27).
What are the key properties of 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 380.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).