3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one

C16H17N3O — CID 71626392

IUPAC3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIInChI=1S/C16H17N3O/c1-16(2)7-10-14-12(8-16)19(3)11-6-4-5-9(13(11)14)15(20)18-17-10/h4-6H,7-8H2,1-3H3,(H,18,20)
InChIKeyREAIHMZTEDGLRK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.60
Rot. Bonds

About 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one

3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (PubChem CID 71626392) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one.

Molecular Properties

Compound Name3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
PubChem CID71626392
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIInChI=1S/C16H17N3O/c1-16(2)7-10-14-12(8-16)19(3)11-6-4-5-9(13(11)14)15(20)18-17-10/h4-6H,7-8H2,1-3H3,(H,18,20)
InChIKeyREAIHMZTEDGLRK-UHFFFAOYSA-N
XLogP2.60
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The IUPAC name of 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (CID 71626392) is 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one.
What is the SMILES notation for 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The canonical SMILES for 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one is Cn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2.
What is the InChIKey of 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The InChIKey is REAIHMZTEDGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-16(2)7-10-14-12(8-16)19(3)11-6-4-5-9(13(11)14)15(20)18-17-10/h4-6H,7-8H2,1-3H3,(H,18,20).
What are the key properties of 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one has a molecular weight of 267.33 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,16-trimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one is sourced from PubChem (CID 71626392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).