methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate

C21H19FN2O2 — CID 71767114

IUPACmethyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate
SMILESCOC(=O)N1CC2CCc3ncc(C#Cc4cccc(F)c4)cc3C2C1
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-12-16-7-8-20-18(19(16)13-24)10-15(11-23-20)6-5-14-3-2-4-17(22)9-14/h2-4,9-11,16,19H,7-8,12-13H2,1H3
InChIKeyWTYWGONVQSNJCI-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.35
Rot. Bonds

About methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate

methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate (PubChem CID 71767114) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate
PubChem CID71767114
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Namemethyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate
SMILESCOC(=O)N1CC2CCc3ncc(C#Cc4cccc(F)c4)cc3C2C1
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-12-16-7-8-20-18(19(16)13-24)10-15(11-23-20)6-5-14-3-2-4-17(22)9-14/h2-4,9-11,16,19H,7-8,12-13H2,1H3
InChIKeyWTYWGONVQSNJCI-UHFFFAOYSA-N
XLogP3.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-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 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate?
The IUPAC name of methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate (CID 71767114) is methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate?
The canonical SMILES for methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate is COC(=O)N1CC2CCc3ncc(C#Cc4cccc(F)c4)cc3C2C1.
What is the InChIKey of methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate?
The InChIKey is WTYWGONVQSNJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-26-21(25)24-12-16-7-8-20-18(19(16)13-24)10-15(11-23-20)6-5-14-3-2-4-17(22)9-14/h2-4,9-11,16,19H,7-8,12-13H2,1H3.
What are the key properties of methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate?
methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-(3-fluorophenyl)ethynyl]-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-f]quinoline-2-carboxylate is sourced from PubChem (CID 71767114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).