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

C21H19FN2O2 — CID 71767841

IUPACmethyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate
SMILESCOC(=O)N1CC[C@H]2c3ncc(C#Cc4cccc(F)c4)cc3CC[C@H]21
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-10-9-18-19(24)8-7-16-11-15(13-23-20(16)18)6-5-14-3-2-4-17(22)12-14/h2-4,11-13,18-19H,7-10H2,1H3/t18-,19-/m1/s1
InChIKeyXKXPYUNJNCNQSO-RTBURBONSA-N
MW350.39 g/mol
LogP3.49
Rot. Bonds

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

methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate (PubChem CID 71767841) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate
PubChem CID71767841
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Namemethyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate
SMILESCOC(=O)N1CC[C@H]2c3ncc(C#Cc4cccc(F)c4)cc3CC[C@H]21
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-10-9-18-19(24)8-7-16-11-15(13-23-20(16)18)6-5-14-3-2-4-17(22)12-14/h2-4,11-13,18-19H,7-10H2,1H3/t18-,19-/m1/s1
InChIKeyXKXPYUNJNCNQSO-RTBURBONSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate?
The IUPAC name of methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate (CID 71767841) is methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate.
What is the SMILES notation for methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate?
The canonical SMILES for methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate is COC(=O)N1CC[C@H]2c3ncc(C#Cc4cccc(F)c4)cc3CC[C@H]21.
What is the InChIKey of methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate?
The InChIKey is XKXPYUNJNCNQSO-RTBURBONSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-26-21(25)24-10-9-18-19(24)8-7-16-11-15(13-23-20(16)18)6-5-14-3-2-4-17(22)12-14/h2-4,11-13,18-19H,7-10H2,1H3/t18-,19-/m1/s1.
What are the key properties of methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate?
methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,8,9,9a-hexahydropyrrolo[2,3-h]quinoline-7-carboxylate is sourced from PubChem (CID 71767841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).