5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

C16H19N3O — CID 70008257

IUPAC5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESO=C1C=CC2=CN=C(C3CCCCC3)N3CCC(=C23)N1
InChIInChI=1S/C16H19N3O/c20-14-7-6-12-10-17-16(11-4-2-1-3-5-11)19-9-8-13(18-14)15(12)19/h6-7,10-11H,1-5,8-9H2,(H,18,20)
InChIKeyVCKUVUANXVMNLH-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.47
Rot. Bonds1

About 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (PubChem CID 70008257) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
PubChem CID70008257
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESO=C1C=CC2=CN=C(C3CCCCC3)N3CCC(=C23)N1
InChIInChI=1S/C16H19N3O/c20-14-7-6-12-10-17-16(11-4-2-1-3-5-11)19-9-8-13(18-14)15(12)19/h6-7,10-11H,1-5,8-9H2,(H,18,20)
InChIKeyVCKUVUANXVMNLH-UHFFFAOYSA-N
XLogP2.47
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The IUPAC name of 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (CID 70008257) is 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The canonical SMILES for 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is O=C1C=CC2=CN=C(C3CCCCC3)N3CCC(=C23)N1.
What is the InChIKey of 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The InChIKey is VCKUVUANXVMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c20-14-7-6-12-10-17-16(11-4-2-1-3-5-11)19-9-8-13(18-14)15(12)19/h6-7,10-11H,1-5,8-9H2,(H,18,20).
What are the key properties of 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one has a molecular weight of 269.35 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is sourced from PubChem (CID 70008257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).