methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate

C20H18FN3O2 — CID 23113758

IUPACmethyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate
SMILESCOC(=O)N1CC2(CC2)c2c([nH]c3ncccc23)C1c1cccc(F)c1
InChIInChI=1S/C20H18FN3O2/c1-26-19(25)24-11-20(7-8-20)15-14-6-3-9-22-18(14)23-16(15)17(24)12-4-2-5-13(21)10-12/h2-6,9-10,17H,7-8,11H2,1H3,(H,22,23)
InChIKeyLACSRYAOROWEFR-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.90
Rot. Bonds1

About methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate

methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate (PubChem CID 23113758) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate
PubChem CID23113758
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Namemethyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate
SMILESCOC(=O)N1CC2(CC2)c2c([nH]c3ncccc23)C1c1cccc(F)c1
InChIInChI=1S/C20H18FN3O2/c1-26-19(25)24-11-20(7-8-20)15-14-6-3-9-22-18(14)23-16(15)17(24)12-4-2-5-13(21)10-12/h2-6,9-10,17H,7-8,11H2,1H3,(H,22,23)
InChIKeyLACSRYAOROWEFR-UHFFFAOYSA-N
XLogP3.90
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate?
The IUPAC name of methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate (CID 23113758) is methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate.
What is the SMILES notation for methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate?
The canonical SMILES for methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate is COC(=O)N1CC2(CC2)c2c([nH]c3ncccc23)C1c1cccc(F)c1.
What is the InChIKey of methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate?
The InChIKey is LACSRYAOROWEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-26-19(25)24-11-20(7-8-20)15-14-6-3-9-22-18(14)23-16(15)17(24)12-4-2-5-13(21)10-12/h2-6,9-10,17H,7-8,11H2,1H3,(H,22,23).
What are the key properties of methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate?
methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 23113758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).