7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H11F3N4O — CID 140734950

IUPAC7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c1-19-12-3-2-9(6-11(12)15(16,17)18)22-5-4-10-13(7-22)20-8-21-14(10)23/h2-3,6,8H,4-5,7H2,(H,20,21,23)
InChIKeyOKOSRVMDESQLFO-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.90
Rot. Bonds1

About 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 140734950) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID140734950
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c1-19-12-3-2-9(6-11(12)15(16,17)18)22-5-4-10-13(7-22)20-8-21-14(10)23/h2-3,6,8H,4-5,7H2,(H,20,21,23)
InChIKeyOKOSRVMDESQLFO-UHFFFAOYSA-N
XLogP2.90
TPSA53.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 140734950) is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is [C-]#[N+]c1ccc(N2CCc3c(nc[nH]c3=O)C2)cc1C(F)(F)F.
What is the InChIKey of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OKOSRVMDESQLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-19-12-3-2-9(6-11(12)15(16,17)18)22-5-4-10-13(7-22)20-8-21-14(10)23/h2-3,6,8H,4-5,7H2,(H,20,21,23).
What are the key properties of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 320.27 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 140734950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).