(1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C25H23N3O2 — CID 94037448

IUPAC(1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]2(C)C(c3ccccc3)=C(c3ccccc3)[C@]12C
InChIInChI=1S/C25H23N3O2/c1-24-18-14-15-19(28-23(30)26(3)22(29)27(18)28)25(24,2)21(17-12-8-5-9-13-17)20(24)16-10-6-4-7-11-16/h4-15,18-19H,1-3H3/t18-,19+,24+,25-
InChIKeyQYOCYYHBFNXHQC-TXHUAPDYSA-N
MW397.48 g/mol
LogP3.65
Rot. Bonds2

About (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 94037448) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID94037448
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]2(C)C(c3ccccc3)=C(c3ccccc3)[C@]12C
InChIInChI=1S/C25H23N3O2/c1-24-18-14-15-19(28-23(30)26(3)22(29)27(18)28)25(24,2)21(17-12-8-5-9-13-17)20(24)16-10-6-4-7-11-16/h4-15,18-19H,1-3H3/t18-,19+,24+,25-
InChIKeyQYOCYYHBFNXHQC-TXHUAPDYSA-N
XLogP3.65
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione with MolForge

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Related Compounds

5,8-Etheno-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-1,3(2H)-dione, 5,5a,7a,8-tetrahydro-2-methyl-6-phenyl-
CID 429409
5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,6,7,8-tetrahydro-2-methyl-5,8-diphenyl-
CID 563506
2,4,6-Triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione, 4-methyl-1,7-diphenyl-
CID 616067
2,2,6,6,9-Pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione
CID 13166424
10,10,13,16,16-Pentamethyl-8-phenyl-11,13,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 13166425
(1R,7S,8R)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 10038827
(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10378382
(1R,7S,8S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 10423323
(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10619352
(1S,7R,10S,11S)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10763588
(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-bis(4-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10811053
(1S,7R,10S,11S)-4,10,11-trimethyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10833160

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 94037448) is (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]2(C)C(c3ccccc3)=C(c3ccccc3)[C@]12C.
What is the InChIKey of (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is QYOCYYHBFNXHQC-TXHUAPDYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-24-18-14-15-19(28-23(30)26(3)22(29)27(18)28)25(24,2)21(17-12-8-5-9-13-17)20(24)16-10-6-4-7-11-16/h4-15,18-19H,1-3H3/t18-,19+,24+,25-.
What are the key properties of (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 397.48 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,11R)-4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 94037448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).