5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione

C19H11N3O2 — CID 10041259

IUPAC5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione
SMILESCn1ccc2c(c1=O)C(=O)c1nccc3c1c-2nc1ccccc13
InChIInChI=1S/C19H11N3O2/c1-22-9-7-12-15(19(22)24)18(23)17-14-11(6-8-20-17)10-4-2-3-5-13(10)21-16(12)14/h2-9H,1H3
InChIKeyHHTUKGISODJJKH-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.69
Rot. Bonds

About 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione

5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione (PubChem CID 10041259) has the molecular formula C19H11N3O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione.

Molecular Properties

Compound Name5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione
PubChem CID10041259
Molecular FormulaC19H11N3O2
Molecular Weight313.32 g/mol
Exact Mass313.09
IUPAC Name5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione
SMILESCn1ccc2c(c1=O)C(=O)c1nccc3c1c-2nc1ccccc13
InChIInChI=1S/C19H11N3O2/c1-22-9-7-12-15(19(22)24)18(23)17-14-11(6-8-20-17)10-4-2-3-5-13(10)21-16(12)14/h2-9H,1H3
InChIKeyHHTUKGISODJJKH-UHFFFAOYSA-N
XLogP2.69
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione?
The IUPAC name of 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione (CID 10041259) is 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione.
What is the SMILES notation for 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione?
The canonical SMILES for 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione is Cn1ccc2c(c1=O)C(=O)c1nccc3c1c-2nc1ccccc13.
What is the InChIKey of 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione?
The InChIKey is HHTUKGISODJJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O2/c1-22-9-7-12-15(19(22)24)18(23)17-14-11(6-8-20-17)10-4-2-3-5-13(10)21-16(12)14/h2-9H,1H3.
What are the key properties of 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione?
5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione has a molecular weight of 313.32 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,9,11,13(21),14,16,18-nonaene-6,8-dione is sourced from PubChem (CID 10041259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).