methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate

C19H18ClFN2O2 — CID 66587790

IUPACmethyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate
SMILESC=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)OC)nc21
InChIInChI=1S/C19H18ClFN2O2/c1-4-19(2)10-16(11-5-6-13(21)12(20)9-11)22-14-7-8-15(18(24)25-3)23-17(14)19/h4-9,16,22H,1,10H2,2-3H3
InChIKeyPJTSRVDOCCBCLS-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.66
Rot. Bonds3

About methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate

methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate (PubChem CID 66587790) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate
PubChem CID66587790
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Namemethyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate
SMILESC=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)OC)nc21
InChIInChI=1S/C19H18ClFN2O2/c1-4-19(2)10-16(11-5-6-13(21)12(20)9-11)22-14-7-8-15(18(24)25-3)23-17(14)19/h4-9,16,22H,1,10H2,2-3H3
InChIKeyPJTSRVDOCCBCLS-UHFFFAOYSA-N
XLogP4.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-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 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate (CID 66587790) is methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate is C=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)OC)nc21.
What is the InChIKey of methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate?
The InChIKey is PJTSRVDOCCBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-4-19(2)10-16(11-5-6-13(21)12(20)9-11)22-14-7-8-15(18(24)25-3)23-17(14)19/h4-9,16,22H,1,10H2,2-3H3.
What are the key properties of methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate?
methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylate is sourced from PubChem (CID 66587790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).