11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C13H15N3O2 — CID 12678960

IUPAC11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)C1CC2C2C3C=CC(C3)C21
InChIInChI=1S/C13H15N3O2/c1-14-12(17)15-8-5-9(16(15)13(14)18)11-7-3-2-6(4-7)10(8)11/h2-3,6-11H,4-5H2,1H3
InChIKeyYZBUCGZHRSXGEI-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.29
Rot. Bonds

About 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 12678960) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID12678960
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)C1CC2C2C3C=CC(C3)C21
InChIInChI=1S/C13H15N3O2/c1-14-12(17)15-8-5-9(16(15)13(14)18)11-7-3-2-6(4-7)10(8)11/h2-3,6-11H,4-5H2,1H3
InChIKeyYZBUCGZHRSXGEI-UHFFFAOYSA-N
XLogP0.29
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 12678960) is 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is Cn1c(=O)n2n(c1=O)C1CC2C2C3C=CC(C3)C21.
What is the InChIKey of 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is YZBUCGZHRSXGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-14-12(17)15-8-5-9(16(15)13(14)18)11-7-3-2-6(4-7)10(8)11/h2-3,6-11H,4-5H2,1H3.
What are the key properties of 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 245.28 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 12678960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).