2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C20H18FN3O3 — CID 3943047

IUPAC2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3cccc(F)c3)nc(=O)n1CC2
InChIInChI=1S/C20H18FN3O3/c1-26-17-8-12-6-7-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-4-13(21)9-14/h3-5,8-11H,6-7H2,1-2H3,(H,22,23,25)
InChIKeyPYRQWCZWRLLIDT-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.37
Rot. Bonds4

About 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 3943047) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID3943047
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3cccc(F)c3)nc(=O)n1CC2
InChIInChI=1S/C20H18FN3O3/c1-26-17-8-12-6-7-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-4-13(21)9-14/h3-5,8-11H,6-7H2,1-2H3,(H,22,23,25)
InChIKeyPYRQWCZWRLLIDT-UHFFFAOYSA-N
XLogP3.37
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-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 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 3943047) is 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(Nc3cccc(F)c3)nc(=O)n1CC2.
What is the InChIKey of 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is PYRQWCZWRLLIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-26-17-8-12-6-7-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-4-13(21)9-14/h3-5,8-11H,6-7H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 367.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 3943047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).