11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid

C21H25F3N4O4 — CID 155861005

IUPAC11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cn2nc3n(c(=O)c2=O)CC2CN(C(C)C)CC32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-12(2)21-9-15-10-22-17(16(15)11-21)20-23(19(25)18(22)24)8-14-6-4-13(3)5-7-14;3-2(4,5)1(6)7/h4-7,12,15-16H,8-11H2,1-3H3;(H,6,7)
InChIKeyJNMMOXGNLZDDTJ-UHFFFAOYSA-N
MW454.45 g/mol
LogP1.83
Rot. Bonds3

About 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid

11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 155861005) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
PubChem CID155861005
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cn2nc3n(c(=O)c2=O)CC2CN(C(C)C)CC32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-12(2)21-9-15-10-22-17(16(15)11-21)20-23(19(25)18(22)24)8-14-6-4-13(3)5-7-14;3-2(4,5)1(6)7/h4-7,12,15-16H,8-11H2,1-3H3;(H,6,7)
InChIKeyJNMMOXGNLZDDTJ-UHFFFAOYSA-N
XLogP1.83
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid (CID 155861005) is 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid is Cc1ccc(Cn2nc3n(c(=O)c2=O)CC2CN(C(C)C)CC32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
The InChIKey is JNMMOXGNLZDDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-12(2)21-9-15-10-22-17(16(15)11-21)20-23(19(25)18(22)24)8-14-6-4-13(3)5-7-14;3-2(4,5)1(6)7/h4-7,12,15-16H,8-11H2,1-3H3;(H,6,7).
What are the key properties of 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methylphenyl)methyl]-4-propan-2-yl-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).