methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate

C21H19FN2O2 — CID 71767115

IUPACmethyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate
SMILESCOC(=O)N1C[C@H]2CCc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-12-17-8-7-16-9-15(11-23-20(16)19(17)13-24)6-5-14-3-2-4-18(22)10-14/h2-4,9-11,17,19H,7-8,12-13H2,1H3/t17-,19+/m1/s1
InChIKeyXNSHXUTVVAZXEH-MJGOQNOKSA-N
MW350.39 g/mol
LogP3.35
Rot. Bonds

About methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate

methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate (PubChem CID 71767115) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate
PubChem CID71767115
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Namemethyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate
SMILESCOC(=O)N1C[C@H]2CCc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-12-17-8-7-16-9-15(11-23-20(16)19(17)13-24)6-5-14-3-2-4-18(22)10-14/h2-4,9-11,17,19H,7-8,12-13H2,1H3/t17-,19+/m1/s1
InChIKeyXNSHXUTVVAZXEH-MJGOQNOKSA-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 (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-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 (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?
The IUPAC name of methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate (CID 71767115) is methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate.
What is the SMILES notation for methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?
The canonical SMILES for methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate is COC(=O)N1C[C@H]2CCc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1.
What is the InChIKey of methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?
The InChIKey is XNSHXUTVVAZXEH-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-26-21(25)24-12-17-8-7-16-9-15(11-23-20(16)19(17)13-24)6-5-14-3-2-4-18(22)10-14/h2-4,9-11,17,19H,7-8,12-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?
methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-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 (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate is sourced from PubChem (CID 71767115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).