11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid

C22H24F4N4O4 — CID 155828031

IUPAC11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1CC1CCC1)C1CN(Cc3cccc(F)c3)CC1C2
InChIInChI=1S/C20H23FN4O2.C2HF3O2/c21-16-6-2-5-14(7-16)8-23-10-15-11-24-18(17(15)12-23)22-25(20(27)19(24)26)9-13-3-1-4-13;3-2(4,5)1(6)7/h2,5-7,13,15,17H,1,3-4,8-12H2;(H,6,7)
InChIKeyZIVSCDOTATXZHP-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.21
Rot. Bonds4

About 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid

11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid (PubChem CID 155828031) has the molecular formula C22H24F4N4O4 and a molecular weight of 484.45 g/mol. Its IUPAC name is 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-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-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
PubChem CID155828031
Molecular FormulaC22H24F4N4O4
Molecular Weight484.45 g/mol
Exact Mass484.17
IUPAC Name11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1CC1CCC1)C1CN(Cc3cccc(F)c3)CC1C2
InChIInChI=1S/C20H23FN4O2.C2HF3O2/c21-16-6-2-5-14(7-16)8-23-10-15-11-24-18(17(15)12-23)22-25(20(27)19(24)26)9-13-3-1-4-13;3-2(4,5)1(6)7/h2,5-7,13,15,17H,1,3-4,8-12H2;(H,6,7)
InChIKeyZIVSCDOTATXZHP-UHFFFAOYSA-N
XLogP2.21
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(4-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155836547
[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171673246
N-cyclopropyl-5-[(3-fluorophenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834653
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
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
7-[(3-fluorophenyl)methyl]-9-(2-methoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155824172
2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155830656
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
CID 131670371
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid
CID 22051025
N-[[(1S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155826925

Frequently Asked Questions

What is the IUPAC name of 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-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-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid (CID 155828031) is 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-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-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-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-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1CC1CCC1)C1CN(Cc3cccc(F)c3)CC1C2.
What is the InChIKey of 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-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 ZIVSCDOTATXZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.C2HF3O2/c21-16-6-2-5-14(7-16)8-23-10-15-11-24-18(17(15)12-23)22-25(20(27)19(24)26)9-13-3-1-4-13;3-2(4,5)1(6)7/h2,5-7,13,15,17H,1,3-4,8-12H2;(H,6,7).
What are the key properties of 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid?
11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-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 484.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-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 155828031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).