tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

C15H19ClFN5O3 — CID 170336837

IUPACtert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3NC(=O)C2(CF)C1
InChIInChI=1S/C15H19ClFN5O3/c1-14(2,3)25-13(24)21-4-5-22-9-6-10(16)19-20-11(9)18-12(23)15(22,7-17)8-21/h6H,4-5,7-8H2,1-3H3,(H,18,20,23)
InChIKeyUUUMOTCIOMNPIL-UHFFFAOYSA-N
MW371.80 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (PubChem CID 170336837) has the molecular formula C15H19ClFN5O3 and a molecular weight of 371.80 g/mol. Its IUPAC name is tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
PubChem CID170336837
Molecular FormulaC15H19ClFN5O3
Molecular Weight371.80 g/mol
Exact Mass371.12
IUPAC Nametert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3NC(=O)C2(CF)C1
InChIInChI=1S/C15H19ClFN5O3/c1-14(2,3)25-13(24)21-4-5-22-9-6-10(16)19-20-11(9)18-12(23)15(22,7-17)8-21/h6H,4-5,7-8H2,1-3H3,(H,18,20,23)
InChIKeyUUUMOTCIOMNPIL-UHFFFAOYSA-N
XLogP1.85
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The IUPAC name of tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (CID 170336837) is tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3NC(=O)C2(CF)C1.
What is the InChIKey of tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The InChIKey is UUUMOTCIOMNPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5O3/c1-14(2,3)25-13(24)21-4-5-22-9-6-10(16)19-20-11(9)18-12(23)15(22,7-17)8-21/h6H,4-5,7-8H2,1-3H3,(H,18,20,23).
What are the key properties of tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate has a molecular weight of 371.80 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 170336837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).