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Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

C20H17FN2O2 — CID 71767558

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
SMILESCOC(=O)N1C2CCC1c1cc(C#Cc3cccc(F)c3)cnc1C2
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)23-16-7-8-19(23)17-10-14(12-22-18(17)11-16)6-5-13-3-2-4-15(21)9-13/h2-4,9-10,12,16,19H,7-8,11H2,1H3
InChIKeyHPGJIMOYEHGERB-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.45
Rot. Bonds

About Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate (PubChem CID 71767558) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound NameMethyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
PubChem CID71767558
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
SMILESCOC(=O)N1C2CCC1c1cc(C#Cc3cccc(F)c3)cnc1C2
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)23-16-7-8-19(23)17-10-14(12-22-18(17)11-16)6-5-13-3-2-4-15(21)9-13/h2-4,9-10,12,16,19H,7-8,11H2,1H3
InChIKeyHPGJIMOYEHGERB-UHFFFAOYSA-N
XLogP3.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.45
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 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate (CID 71767558) is methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate is COC(=O)N1C2CCC1c1cc(C#Cc3cccc(F)c3)cnc1C2.
What is the InChIKey of Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is HPGJIMOYEHGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-20(24)23-16-7-8-19(23)17-10-14(12-22-18(17)11-16)6-5-13-3-2-4-15(21)9-13/h2-4,9-10,12,16,19H,7-8,11H2,1H3.
What are the key properties of Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[2-(3-fluorophenyl)ethynyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 71767558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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