4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene

C15H14ClN3O — CID 123801760

IUPAC4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene
SMILESClc1ccccc1N1CC2=C3COCCN3C=CC2=N1
InChIInChI=1S/C15H14ClN3O/c16-12-3-1-2-4-14(12)19-9-11-13(17-19)5-6-18-7-8-20-10-15(11)18/h1-6H,7-10H2
InChIKeyHBLLTXFLGWMXQS-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.63
Rot. Bonds1

About 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene

4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene (PubChem CID 123801760) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene.

Molecular Properties

Compound Name4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene
PubChem CID123801760
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene
SMILESClc1ccccc1N1CC2=C3COCCN3C=CC2=N1
InChIInChI=1S/C15H14ClN3O/c16-12-3-1-2-4-14(12)19-9-11-13(17-19)5-6-18-7-8-20-10-15(11)18/h1-6H,7-10H2
InChIKeyHBLLTXFLGWMXQS-UHFFFAOYSA-N
XLogP2.63
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene?
The IUPAC name of 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene (CID 123801760) is 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene.
What is the SMILES notation for 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene?
The canonical SMILES for 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene is Clc1ccccc1N1CC2=C3COCCN3C=CC2=N1.
What is the InChIKey of 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene?
The InChIKey is HBLLTXFLGWMXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-12-3-1-2-4-14(12)19-9-11-13(17-19)5-6-18-7-8-20-10-15(11)18/h1-6H,7-10H2.
What are the key properties of 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene?
4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene has a molecular weight of 287.75 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-12-oxa-4,5,9-triazatricyclo[7.4.0.02,6]trideca-1,5,7-triene is sourced from PubChem (CID 123801760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).