(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

C15H15N3O2 — CID 94037279

IUPAC(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23C=C[C@]12CC=CC3
InChIInChI=1S/C15H15N3O2/c1-16-12(19)17-10-4-5-11(18(17)13(16)20)15-7-3-2-6-14(10,15)8-9-15/h2-5,8-11H,6-7H2,1H3/t10-,11+,14-,15+
InChIKeyVCYLHQAOXOQRAP-HGSJOUDDSA-N
MW269.30 g/mol
LogP0.91
Rot. Bonds

About (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (PubChem CID 94037279) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
PubChem CID94037279
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23C=C[C@]12CC=CC3
InChIInChI=1S/C15H15N3O2/c1-16-12(19)17-10-4-5-11(18(17)13(16)20)15-7-3-2-6-14(10,15)8-9-15/h2-5,8-11H,6-7H2,1H3/t10-,11+,14-,15+
InChIKeyVCYLHQAOXOQRAP-HGSJOUDDSA-N
XLogP0.91
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione with MolForge

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Related Compounds

4,10-Dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854092
10-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854094
(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5,14-triene-10,12-dione
CID 10492192
(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 10659723
1,9-Ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 13094839
(1R,2S,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,14-diene-10,12-dione
CID 23238488
(1R,2R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadec-14-ene-10,12-dione
CID 23238489
11-Methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 90482517
8,10-Ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482737
(1S,2S,7R,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 94037280
(1R,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 98163829
(1S,2R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 98163830

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The IUPAC name of (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (CID 94037279) is (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.
What is the SMILES notation for (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The canonical SMILES for (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23C=C[C@]12CC=CC3.
What is the InChIKey of (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The InChIKey is VCYLHQAOXOQRAP-HGSJOUDDSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-16-12(19)17-10-4-5-11(18(17)13(16)20)15-7-3-2-6-14(10,15)8-9-15/h2-5,8-11H,6-7H2,1H3/t10-,11+,14-,15+.
What are the key properties of (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione has a molecular weight of 269.30 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is sourced from PubChem (CID 94037279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).