12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione

C14H13N3O2 — CID 588168

IUPAC12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2Cc2ccccc21
InChIInChI=1S/C14H13N3O2/c1-15-13(18)16-10-6-7-12(17(16)14(15)19)11-5-3-2-4-9(11)8-10/h2-7,10,12H,8H2,1H3
InChIKeyIVRQUNDOJHVELD-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.60
Rot. Bonds

About 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione

12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione (PubChem CID 588168) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione.

Molecular Properties

Compound Name12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione
PubChem CID588168
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2Cc2ccccc21
InChIInChI=1S/C14H13N3O2/c1-15-13(18)16-10-6-7-12(17(16)14(15)19)11-5-3-2-4-9(11)8-10/h2-7,10,12H,8H2,1H3
InChIKeyIVRQUNDOJHVELD-UHFFFAOYSA-N
XLogP0.60
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione?
The IUPAC name of 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione (CID 588168) is 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione.
What is the SMILES notation for 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione?
The canonical SMILES for 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione is Cn1c(=O)n2n(c1=O)C1C=CC2Cc2ccccc21.
What is the InChIKey of 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione?
The InChIKey is IVRQUNDOJHVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-15-13(18)16-10-6-7-12(17(16)14(15)19)11-5-3-2-4-9(11)8-10/h2-7,10,12H,8H2,1H3.
What are the key properties of 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione?
12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione has a molecular weight of 255.28 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10,12,14-triazatetracyclo[7.5.2.02,7.010,14]hexadeca-2,4,6,15-tetraene-11,13-dione is sourced from PubChem (CID 588168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).