3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one

C15H11ClFN3O3 — CID 69004059

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one
SMILESCOc1c[n+]([O-])cc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C15H11ClFN3O3/c1-23-13-7-20(22)6-12-14(13)15(21)19(8-18-12)5-9-2-3-11(17)10(16)4-9/h2-4,6-8H,5H2,1H3
InChIKeyQOFMWZZNZQDRMD-UHFFFAOYSA-N
MW335.72 g/mol
LogP1.88
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one

3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one (PubChem CID 69004059) has the molecular formula C15H11ClFN3O3 and a molecular weight of 335.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one
PubChem CID69004059
Molecular FormulaC15H11ClFN3O3
Molecular Weight335.72 g/mol
Exact Mass335.05
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one
SMILESCOc1c[n+]([O-])cc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C15H11ClFN3O3/c1-23-13-7-20(22)6-12-14(13)15(21)19(8-18-12)5-9-2-3-11(17)10(16)4-9/h2-4,6-8H,5H2,1H3
InChIKeyQOFMWZZNZQDRMD-UHFFFAOYSA-N
XLogP1.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one 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 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one (CID 69004059) is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one is COc1c[n+]([O-])cc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one?
The InChIKey is QOFMWZZNZQDRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O3/c1-23-13-7-20(22)6-12-14(13)15(21)19(8-18-12)5-9-2-3-11(17)10(16)4-9/h2-4,6-8H,5H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one?
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one has a molecular weight of 335.72 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-7-oxidopyrido[3,4-d]pyrimidin-7-ium-4-one is sourced from PubChem (CID 69004059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).