(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

C15H17N3O2 — CID 23238488

IUPAC(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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CCC=C[C@]12CC3
InChIInChI=1S/C15H17N3O2/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/h2,4-6,10-11H,3,7-9H2,1H3/t10-,11+,14+,15-/m1/s1
InChIKeyHDAATRUDEWNVEH-FDRIWYBQSA-N
MW271.32 g/mol
LogP1.13
Rot. Bonds

About (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

(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 (PubChem CID 23238488) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23238488
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CCC=C[C@]12CC3
InChIInChI=1S/C15H17N3O2/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/h2,4-6,10-11H,3,7-9H2,1H3/t10-,11+,14+,15-/m1/s1
InChIKeyHDAATRUDEWNVEH-FDRIWYBQSA-N
XLogP1.13
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

8-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854093
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,2S,3S,6R,7R,8R)-11-methyl-4,5,9,11,13-pentazahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
CID 10566054
(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
(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione
CID 10754585
4,8-Dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 12739227
4-Methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 12819991
9,13-Ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 13094838
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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CCC=C[C@]12CC3.
What is the InChIKey of (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?
The InChIKey is HDAATRUDEWNVEH-FDRIWYBQSA-N. The full InChI is InChI=1S/C15H17N3O2/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/h2,4-6,10-11H,3,7-9H2,1H3/t10-,11+,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 271.32 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23238488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).