tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

C21H22FN3O2 — CID 67255664

IUPACtert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1
InChIInChI=1S/C21H22FN3O2/c1-21(2,3)27-20(26)25-11-9-15-17-16(8-5-10-23-17)24-18(15)19(25)13-6-4-7-14(22)12-13/h4-8,10,12,19,24H,9,11H2,1-3H3
InChIKeySWJHDJMHCLTXIS-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.58
Rot. Bonds1

About tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (PubChem CID 67255664) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
PubChem CID67255664
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Nametert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1
InChIInChI=1S/C21H22FN3O2/c1-21(2,3)27-20(26)25-11-9-15-17-16(8-5-10-23-17)24-18(15)19(25)13-6-4-7-14(22)12-13/h4-8,10,12,19,24H,9,11H2,1-3H3
InChIKeySWJHDJMHCLTXIS-UHFFFAOYSA-N
XLogP4.58
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (CID 67255664) is tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1.
What is the InChIKey of tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The InChIKey is SWJHDJMHCLTXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-21(2,3)27-20(26)25-11-9-15-17-16(8-5-10-23-17)24-18(15)19(25)13-6-4-7-14(22)12-13/h4-8,10,12,19,24H,9,11H2,1-3H3.
What are the key properties of tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate is sourced from PubChem (CID 67255664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).