(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione

C15H17N3O2 — CID 101019372

IUPAC(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1CCC2C23C=CC=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/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11?,14+,15?/m0/s1
InChIKeyUQWUFTDIJCXJNG-QSORXEQWSA-N
MW271.32 g/mol
LogP1.13
Rot. Bonds

About (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione

(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione (PubChem CID 101019372) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione.

Molecular Properties

Compound Name(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione
PubChem CID101019372
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1CCC2C23C=CC=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/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11?,14+,15?/m0/s1
InChIKeyUQWUFTDIJCXJNG-QSORXEQWSA-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

Analyze (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione with MolForge

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Related Compounds

4-Methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 296964
(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
(1R,2R,3R,6S,7S,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
CID 10495538
(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,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
(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
15-Methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
CID 90482488
(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5,14-triene-10,12-dione
CID 101019370
(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 101019371
(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 101019373
(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,14-diene-10,12-dione
CID 101019376

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione?
The IUPAC name of (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione (CID 101019372) is (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione.
What is the SMILES notation for (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione?
The canonical SMILES for (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione is Cn1c(=O)n2n(c1=O)[C@H]1CCC2C23C=CC=C[C@@]12CC3.
What is the InChIKey of (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione?
The InChIKey is UQWUFTDIJCXJNG-QSORXEQWSA-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/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11?,14+,15?/m0/s1.
What are the key properties of (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione?
(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-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 (7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione is sourced from PubChem (CID 101019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).