(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione

C14H14N4O3 — CID 98536849

IUPAC(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione
SMILESCN1C(=O)[C@@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C14H14N4O3/c1-15-11-8-7-10(12(15)19)17-13(20)16(14(21)18(11)17)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyRCQTYKCIVZQRKC-QWRGUYRKSA-N
MW286.29 g/mol
LogP0.11
Rot. Bonds1

About (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione

(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione (PubChem CID 98536849) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione.

Molecular Properties

Compound Name(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione
PubChem CID98536849
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione
SMILESCN1C(=O)[C@@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C14H14N4O3/c1-15-11-8-7-10(12(15)19)17-13(20)16(14(21)18(11)17)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyRCQTYKCIVZQRKC-QWRGUYRKSA-N
XLogP0.11
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
(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,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,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98163811
5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 12753485
(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
CID 177433115
(1S,7R)-9-methoxy-9-[(1R,7S)-9-methoxy-3,5-dioxo-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-en-9-yl]-4-phenyl-11,12-bis(trimethylsilyloxy)-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 11803973
(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,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,8S,14S,17S)-11-phenyl-9,11,13-triazapentacyclo[6.5.4.02,7.09,13.014,17]heptadeca-2,4,6,15-tetraene-10,12-dione
CID 98556618
(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
CID 171983529
5-phenyl-9-oxa-3,5,7-triazatetracyclo[6.4.0.02,10.03,7]dodecane-4,6-dione
CID 2755636

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione?
The IUPAC name of (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione (CID 98536849) is (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione.
What is the SMILES notation for (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione?
The canonical SMILES for (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione is CN1C(=O)[C@@H]2CC[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione?
The InChIKey is RCQTYKCIVZQRKC-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-15-11-8-7-10(12(15)19)17-13(20)16(14(21)18(11)17)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione?
(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione has a molecular weight of 286.29 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione is sourced from PubChem (CID 98536849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).