10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C19H8F2N4O4 — CID 139368975

IUPAC10-(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
InChIInChI=1S/C19H8F2N4O4/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/h1-7H,(H,24,26,27)
InChIKeyQKEXENRSWSQJSH-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.37
Rot. Bonds1

About 10-(2,2-difluoro-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 139368975) has the molecular formula C19H8F2N4O4 and a molecular weight of 394.29 g/mol. Its IUPAC name is 10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368975
Molecular FormulaC19H8F2N4O4
Molecular Weight394.29 g/mol
Exact Mass394.05
IUPAC Name10-(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
InChIInChI=1S/C19H8F2N4O4/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/h1-7H,(H,24,26,27)
InChIKeyQKEXENRSWSQJSH-UHFFFAOYSA-N
XLogP2.37
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.37
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 10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368975) is 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-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 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.
What is the InChIKey of 10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is QKEXENRSWSQJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F2N4O4/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/h1-7H,(H,24,26,27).
What are the key properties of 10-(2,2-difluoro-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 394.29 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).