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

C14H13N3O — CID 71626391

IUPAC16-methyl-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=C3CCC2
InChIInChI=1S/C14H13N3O/c1-17-10-6-2-4-8-12(10)13-9(15-16-14(8)18)5-3-7-11(13)17/h2,4,6H,3,5,7H2,1H3,(H,16,18)
InChIKeyYFEZIDPRFDUZED-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.96
Rot. Bonds

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

16-methyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (PubChem CID 71626391) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 16-methyl-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 Name16-methyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
PubChem CID71626391
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name16-methyl-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=C3CCC2
InChIInChI=1S/C14H13N3O/c1-17-10-6-2-4-8-12(10)13-9(15-16-14(8)18)5-3-7-11(13)17/h2,4,6H,3,5,7H2,1H3,(H,16,18)
InChIKeyYFEZIDPRFDUZED-UHFFFAOYSA-N
XLogP1.96
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-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 16-methyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (CID 71626391) is 16-methyl-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 16-methyl-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 16-methyl-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=C3CCC2.
What is the InChIKey of 16-methyl-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 YFEZIDPRFDUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-17-10-6-2-4-8-12(10)13-9(15-16-14(8)18)5-3-7-11(13)17/h2,4,6H,3,5,7H2,1H3,(H,16,18).
What are the key properties of 16-methyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
16-methyl-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 239.28 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-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 71626391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).