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

C19H19N3O2 — CID 98557215

IUPAC(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C(C)[C@]2(C)[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C19H19N3O2/c1-11-12(2)19(3)15-10-9-14(16(11)19)21-17(23)20(18(24)22(15)21)13-7-5-4-6-8-13/h4-10,14-16H,1-3H3/t14-,15-,16+,19-/m0/s1
InChIKeyPZLAHNFSDMTYRT-GGXPGOJBSA-N
MW321.38 g/mol
LogP2.44
Rot. Bonds1

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

(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 98557215) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID98557215
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C(C)[C@]2(C)[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C19H19N3O2/c1-11-12(2)19(3)15-10-9-14(16(11)19)21-17(23)20(18(24)22(15)21)13-7-5-4-6-8-13/h4-10,14-16H,1-3H3/t14-,15-,16+,19-/m0/s1
InChIKeyPZLAHNFSDMTYRT-GGXPGOJBSA-N
XLogP2.44
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-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

(1S,7S,8S,11R)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557212
10-methyl-4-phenyl-8,9-bis(trideuteriomethyl)-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90487313
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,7R,8R,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-8-carbonitrile
CID 94037201
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-8-fluoro-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98556041
(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione
CID 94037211
(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
CID 100934439
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
CID 11090110
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98557311

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 98557215) is (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-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,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is CC1=C(C)[C@]2(C)[C@H]1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is PZLAHNFSDMTYRT-GGXPGOJBSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-11-12(2)19(3)15-10-9-14(16(11)19)21-17(23)20(18(24)22(15)21)13-7-5-4-6-8-13/h4-10,14-16H,1-3H3/t14-,15-,16+,19-/m0/s1.
What are the key properties of (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 321.38 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 98557215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).