methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate

C21H19FN2O2 — CID 71767695

IUPACmethyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate
SMILESCOC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCC[C@H]21
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-13-16-10-15(9-8-14-4-2-5-17(22)11-14)12-23-20(16)18-6-3-7-19(18)24/h2,4-5,10-12,18-19H,3,6-7,13H2,1H3/t18-,19+/m0/s1
InChIKeyRROORMWVEOREKB-RBUKOAKNSA-N
MW350.39 g/mol
LogP3.84
Rot. Bonds

About methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate

methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate (PubChem CID 71767695) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate
PubChem CID71767695
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Namemethyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate
SMILESCOC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCC[C@H]21
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)24-13-16-10-15(9-8-14-4-2-5-17(22)11-14)12-23-20(16)18-6-3-7-19(18)24/h2,4-5,10-12,18-19H,3,6-7,13H2,1H3/t18-,19+/m0/s1
InChIKeyRROORMWVEOREKB-RBUKOAKNSA-N
XLogP3.84
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 ≤ 53.84
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,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate?
The IUPAC name of methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate (CID 71767695) is methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate.
What is the SMILES notation for methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate?
The canonical SMILES for methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate is COC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCC[C@H]21.
What is the InChIKey of methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate?
The InChIKey is RROORMWVEOREKB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-26-21(25)24-13-16-10-15(9-8-14-4-2-5-17(22)11-14)12-23-20(16)18-6-3-7-19(18)24/h2,4-5,10-12,18-19H,3,6-7,13H2,1H3/t18-,19+/m0/s1.
What are the key properties of methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate?
methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9aS)-3-[2-(3-fluorophenyl)ethynyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[h][1,6]naphthyridine-6-carboxylate is sourced from PubChem (CID 71767695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).