(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate

C26H18FN3O3 — CID 43023457

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)nc12
InChIInChI=1S/C26H18FN3O3/c1-16-5-4-12-30-24(31)13-19(28-25(16)30)15-33-26(32)21-14-23(17-8-10-18(27)11-9-17)29-22-7-3-2-6-20(21)22/h2-14H,15H2,1H3
InChIKeyCLCXBSCLWZCYDU-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.71
Rot. Bonds4

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 43023457) has the molecular formula C26H18FN3O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID43023457
Molecular FormulaC26H18FN3O3
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)nc12
InChIInChI=1S/C26H18FN3O3/c1-16-5-4-12-30-24(31)13-19(28-25(16)30)15-33-26(32)21-14-23(17-8-10-18(27)11-9-17)29-22-7-3-2-6-20(21)22/h2-14H,15H2,1H3
InChIKeyCLCXBSCLWZCYDU-UHFFFAOYSA-N
XLogP4.71
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 16544047
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135739533
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 43023323
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780547
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
4-methyl-N-[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 46356035

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 43023457) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate is Cc1cccn2c(=O)cc(COC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is CLCXBSCLWZCYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3/c1-16-5-4-12-30-24(31)13-19(28-25(16)30)15-33-26(32)21-14-23(17-8-10-18(27)11-9-17)29-22-7-3-2-6-20(21)22/h2-14H,15H2,1H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 43023457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).