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

C38H18F2N8O8 — CID 159241721

IUPAC10-(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
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OC(F)(F)O4)c2c1.N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H8F2N4O4.C19H10N4O4/c20-19(21)28-14-4-3-11(7-15(14)29-19)25-13-5-9(8-22)1-2-10(13)6-12-16(25)23-18(27)24-17(12)26;20-8-10-1-2-11-6-13-17(21-19(25)22-18(13)24)23(14(11)5-10)12-3-4-15-16(7-12)27-9-26-15/h1-7H,(H,24,26,27);1-7H,9H2,(H,22,24,25)
InChIKeyKUEJISNVBXXJJB-UHFFFAOYSA-N
MW752.61 g/mol
LogP4.15
Rot. Bonds2

About 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

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 (PubChem CID 159241721) has the molecular formula C38H18F2N8O8 and a molecular weight of 752.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID159241721
Molecular FormulaC38H18F2N8O8
Molecular Weight752.61 g/mol
Exact Mass752.12
IUPAC Name10-(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
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OC(F)(F)O4)c2c1.N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H8F2N4O4.C19H10N4O4/c20-19(21)28-14-4-3-11(7-15(14)29-19)25-13-5-9(8-22)1-2-10(13)6-12-16(25)23-18(27)24-17(12)26;20-8-10-1-2-11-6-13-17(21-19(25)22-18(13)24)23(14(11)5-10)12-3-4-15-16(7-12)27-9-26-15/h1-7H,(H,24,26,27);1-7H,9H2,(H,22,24,25)
InChIKeyKUEJISNVBXXJJB-UHFFFAOYSA-N
XLogP4.15
TPSA220.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OC(F)(F)O4)c2c1.N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of 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?
The InChIKey is KUEJISNVBXXJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F2N4O4.C19H10N4O4/c20-19(21)28-14-4-3-11(7-15(14)29-19)25-13-5-9(8-22)1-2-10(13)6-12-16(25)23-18(27)24-17(12)26;20-8-10-1-2-11-6-13-17(21-19(25)22-18(13)24)23(14(11)5-10)12-3-4-15-16(7-12)27-9-26-15/h1-7H,(H,24,26,27);1-7H,9H2,(H,22,24,25).
What are the key properties of 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?
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 has a molecular weight of 752.61 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159241721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).