methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

C19H20FNO3 — CID 58174319

IUPACmethyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESCOC(=O)N1CC[C@]23c4c5ccc(F)c4O[C@H]2[C@@H](C)C=C[C@H]3C1C5
InChIInChI=1S/C19H20FNO3/c1-10-3-5-12-14-9-11-4-6-13(20)16-15(11)19(12,17(10)24-16)7-8-21(14)18(22)23-2/h3-6,10,12,14,17H,7-9H2,1-2H3/t10-,12-,14?,17-,19-/m0/s1
InChIKeyUFDIVIUEAHMDDR-JZGYTYOVSA-N
MW329.37 g/mol
LogP3.04
Rot. Bonds

About methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (PubChem CID 58174319) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
PubChem CID58174319
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Namemethyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESCOC(=O)N1CC[C@]23c4c5ccc(F)c4O[C@H]2[C@@H](C)C=C[C@H]3C1C5
InChIInChI=1S/C19H20FNO3/c1-10-3-5-12-14-9-11-4-6-13(20)16-15(11)19(12,17(10)24-16)7-8-21(14)18(22)23-2/h3-6,10,12,14,17H,7-9H2,1-2H3/t10-,12-,14?,17-,19-/m0/s1
InChIKeyUFDIVIUEAHMDDR-JZGYTYOVSA-N
XLogP3.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-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 (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The IUPAC name of methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (CID 58174319) is methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The canonical SMILES for methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is COC(=O)N1CC[C@]23c4c5ccc(F)c4O[C@H]2[C@@H](C)C=C[C@H]3C1C5.
What is the InChIKey of methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The InChIKey is UFDIVIUEAHMDDR-JZGYTYOVSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-10-3-5-12-14-9-11-4-6-13(20)16-15(11)19(12,17(10)24-16)7-8-21(14)18(22)23-2/h3-6,10,12,14,17H,7-9H2,1-2H3/t10-,12-,14?,17-,19-/m0/s1.
What are the key properties of methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate has a molecular weight of 329.37 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7S,7aS,12bS)-9-fluoro-7-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is sourced from PubChem (CID 58174319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).