methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate

C21H20ClFN4O2 — CID 146235823

IUPACmethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate
SMILESCOC(=O)c1c(C)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C21H20ClFN4O2/c1-12-17(21(28)29-2)19-14(20(25-12)27-9-7-24-8-10-27)11-15(22)18(26-19)13-5-3-4-6-16(13)23/h3-6,11,24H,7-10H2,1-2H3
InChIKeyVTKRQGAPSDSKIT-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.59
Rot. Bonds3

About methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate

methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate (PubChem CID 146235823) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate
PubChem CID146235823
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Namemethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate
SMILESCOC(=O)c1c(C)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C21H20ClFN4O2/c1-12-17(21(28)29-2)19-14(20(25-12)27-9-7-24-8-10-27)11-15(22)18(26-19)13-5-3-4-6-16(13)23/h3-6,11,24H,7-10H2,1-2H3
InChIKeyVTKRQGAPSDSKIT-UHFFFAOYSA-N
XLogP3.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate 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 methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate?
The IUPAC name of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate (CID 146235823) is methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate?
The canonical SMILES for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate is COC(=O)c1c(C)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.
What is the InChIKey of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate?
The InChIKey is VTKRQGAPSDSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-12-17(21(28)29-2)19-14(20(25-12)27-9-7-24-8-10-27)11-15(22)18(26-19)13-5-3-4-6-16(13)23/h3-6,11,24H,7-10H2,1-2H3.
What are the key properties of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate?
methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate has a molecular weight of 414.87 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-piperazin-1-yl-1,6-naphthyridine-8-carboxylate is sourced from PubChem (CID 146235823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).