[2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C27H17F3N5O6P — CID 86303118

IUPAC[2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESO=c1c2cnc3ccc(-c4cnc5ccccc5c4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)(O)O
InChIInChI=1S/C27H17F3N5O6P/c28-27(29,30)17-5-3-6-18(11-17)35-24-19(25(36)34(26(35)37)14-41-42(38,39)40)13-32-22-9-8-21(33-23(22)24)16-10-15-4-1-2-7-20(15)31-12-16/h1-13H,14H2,(H2,38,39,40)
InChIKeyPBTHIYFNBCOOKY-UHFFFAOYSA-N
MW595.43 g/mol
LogP4.40
Rot. Bonds5

About [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86303118) has the molecular formula C27H17F3N5O6P and a molecular weight of 595.43 g/mol. Its IUPAC name is [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86303118
Molecular FormulaC27H17F3N5O6P
Molecular Weight595.43 g/mol
Exact Mass595.09
IUPAC Name[2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESO=c1c2cnc3ccc(-c4cnc5ccccc5c4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)(O)O
InChIInChI=1S/C27H17F3N5O6P/c28-27(29,30)17-5-3-6-18(11-17)35-24-19(25(36)34(26(35)37)14-41-42(38,39)40)13-32-22-9-8-21(33-23(22)24)16-10-15-4-1-2-7-20(15)31-12-16/h1-13H,14H2,(H2,38,39,40)
InChIKeyPBTHIYFNBCOOKY-UHFFFAOYSA-N
XLogP4.40
TPSA149.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86303118) is [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is O=c1c2cnc3ccc(-c4cnc5ccccc5c4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)(O)O.
What is the InChIKey of [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is PBTHIYFNBCOOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N5O6P/c28-27(29,30)17-5-3-6-18(11-17)35-24-19(25(36)34(26(35)37)14-41-42(38,39)40)13-32-22-9-8-21(33-23(22)24)16-10-15-4-1-2-7-20(15)31-12-16/h1-13H,14H2,(H2,38,39,40).
What are the key properties of [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 595.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-9-quinolin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86303118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).