tert-butyl 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

C21H21ClFN3O2 — CID 58403940

IUPACtert-butyl 4-chloro-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]c3ccc(Cl)nc23)C1c1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O2/c1-21(2,3)28-20(27)26-10-9-14-17-15(7-8-16(22)25-17)24-18(14)19(26)12-5-4-6-13(23)11-12/h4-8,11,19,24H,9-10H2,1-3H3
InChIKeyDOCHZPCXRBMHBL-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.24
Rot. Bonds1

About tert-butyl 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

tert-butyl 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (PubChem CID 58403940) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is tert-butyl 4-chloro-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 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
PubChem CID58403940
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Nametert-butyl 4-chloro-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]c3ccc(Cl)nc23)C1c1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O2/c1-21(2,3)28-20(27)26-10-9-14-17-15(7-8-16(22)25-17)24-18(14)19(26)12-5-4-6-13(23)11-12/h4-8,11,19,24H,9-10H2,1-3H3
InChIKeyDOCHZPCXRBMHBL-UHFFFAOYSA-N
XLogP5.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-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 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (CID 58403940) is tert-butyl 4-chloro-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 4-chloro-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 4-chloro-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]c3ccc(Cl)nc23)C1c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-chloro-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 DOCHZPCXRBMHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-21(2,3)28-20(27)26-10-9-14-17-15(7-8-16(22)25-17)24-18(14)19(26)12-5-4-6-13(23)11-12/h4-8,11,19,24H,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
tert-butyl 4-chloro-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 401.87 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-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 58403940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).