(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C15H15N3O2 — CID 10378382

IUPAC(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1CC[C@@H]2C=C1c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-16-14(19)17-11-7-8-13(18(17)15(16)20)12(9-11)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t11-,13+/m1/s1
InChIKeyCUSHAVPQCSAZNW-YPMHNXCESA-N
MW269.30 g/mol
LogP1.32
Rot. Bonds1

About (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 10378382) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID10378382
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1CC[C@@H]2C=C1c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-16-14(19)17-11-7-8-13(18(17)15(16)20)12(9-11)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t11-,13+/m1/s1
InChIKeyCUSHAVPQCSAZNW-YPMHNXCESA-N
XLogP1.32
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316553
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, 5,8-dihydro-2-[[(1E)-phenylmethylene]amino]-
CID 5469638
11-Methyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
CID 13641377
11-Methyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
CID 132572192
2,4,6-Triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione, 4-methyl-1,7-diphenyl-
CID 616067
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
4,12-Dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione
CID 70312132
1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
CID 139316198
4-(Benzylideneamino)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 391635
4-[(Z)-benzylideneamino]-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 6159592
(1R,7S,8R)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 10038827

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 10378382) is (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@H]1CC[C@@H]2C=C1c1ccccc1.
What is the InChIKey of (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is CUSHAVPQCSAZNW-YPMHNXCESA-N. The full InChI is InChI=1S/C15H15N3O2/c1-16-14(19)17-11-7-8-13(18(17)15(16)20)12(9-11)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t11-,13+/m1/s1.
What are the key properties of (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 269.30 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-methyl-8-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 10378382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).