11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C15H9ClN4O — CID 72725112

IUPAC11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1oc1cc(-c3ccc(Cl)cc3)cnc12
InChIInChI=1S/C15H9ClN4O/c16-10-3-1-8(2-4-10)9-5-11-12(18-6-9)13-14(21-11)15(17)20-7-19-13/h1-7H,(H2,17,19,20)
InChIKeySDXKHRCEGUNLQS-UHFFFAOYSA-N
MW296.72 g/mol
LogP3.67
Rot. Bonds1

About 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 72725112) has the molecular formula C15H9ClN4O and a molecular weight of 296.72 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID72725112
Molecular FormulaC15H9ClN4O
Molecular Weight296.72 g/mol
Exact Mass296.05
IUPAC Name11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1oc1cc(-c3ccc(Cl)cc3)cnc12
InChIInChI=1S/C15H9ClN4O/c16-10-3-1-8(2-4-10)9-5-11-12(18-6-9)13-14(21-11)15(17)20-7-19-13/h1-7H,(H2,17,19,20)
InChIKeySDXKHRCEGUNLQS-UHFFFAOYSA-N
XLogP3.67
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 72725112) is 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1oc1cc(-c3ccc(Cl)cc3)cnc12.
What is the InChIKey of 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is SDXKHRCEGUNLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O/c16-10-3-1-8(2-4-10)9-5-11-12(18-6-9)13-14(21-11)15(17)20-7-19-13/h1-7H,(H2,17,19,20).
What are the key properties of 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 296.72 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 72725112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).