(1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

C11H13N3O2 — CID 94037432

IUPAC(1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2[C@H]2CC[C@@H]21
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-5-9(14(13)11(12)16)7-3-2-6(7)8/h4-9H,2-3H2,1H3/t6-,7-,8-,9+/m0/s1
InChIKeyHUNGCLDGWKKTFZ-XSPKLOCKSA-N
MW219.24 g/mol
LogP0.04
Rot. Bonds

About (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

(1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (PubChem CID 94037432) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
PubChem CID94037432
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2[C@H]2CC[C@@H]21
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-5-9(14(13)11(12)16)7-3-2-6(7)8/h4-9H,2-3H2,1H3/t6-,7-,8-,9+/m0/s1
InChIKeyHUNGCLDGWKKTFZ-XSPKLOCKSA-N
XLogP0.04
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-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
4-Methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 296964
9,10-Dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 296969
9,10-Dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 11837614
(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
10-Ethynyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 12291490
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

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The IUPAC name of (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (CID 94037432) is (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.
What is the SMILES notation for (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The canonical SMILES for (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2[C@H]2CC[C@@H]21.
What is the InChIKey of (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The InChIKey is HUNGCLDGWKKTFZ-XSPKLOCKSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-5-9(14(13)11(12)16)7-3-2-6(7)8/h4-9H,2-3H2,1H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
(1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,11S)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is sourced from PubChem (CID 94037432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).