(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

C20H21N3O2 — CID 98163682

IUPAC(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
SMILESCC1=C(C)[C@@]2(C)[C@@H]3C=C[C@H](n4c(=O)n(-c5ccccc5)c(=O)n43)[C@]12C
InChIInChI=1S/C20H21N3O2/c1-12-13(2)20(4)16-11-10-15(19(12,20)3)22-17(24)21(18(25)23(16)22)14-8-6-5-7-9-14/h5-11,15-16H,1-4H3/t15-,16-,19-,20-/m0/s1
InChIKeyNBIJTVURFQFRFP-FVCZOJIISA-N
MW335.41 g/mol
LogP2.83
Rot. Bonds1

About (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

(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 (PubChem CID 98163682) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98163682
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(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
SMILESCC1=C(C)[C@@]2(C)[C@@H]3C=C[C@H](n4c(=O)n(-c5ccccc5)c(=O)n43)[C@]12C
InChIInChI=1S/C20H21N3O2/c1-12-13(2)20(4)16-11-10-15(19(12,20)3)22-17(24)21(18(25)23(16)22)14-8-6-5-7-9-14/h5-11,15-16H,1-4H3/t15-,16-,19-,20-/m0/s1
InChIKeyNBIJTVURFQFRFP-FVCZOJIISA-N
XLogP2.83
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 138968894
(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,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
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(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
(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
(1S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10550416

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C)[C@@]2(C)[C@@H]3C=C[C@H](n4c(=O)n(-c5ccccc5)c(=O)n43)[C@]12C.
What is the InChIKey of (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?
The InChIKey is NBIJTVURFQFRFP-FVCZOJIISA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-13(2)20(4)16-11-10-15(19(12,20)3)22-17(24)21(18(25)23(16)22)14-8-6-5-7-9-14/h5-11,15-16H,1-4H3/t15-,16-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.41 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98163682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).