4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

C23H24F3N3O5 — CID 155840292

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccn2C2CN(Cc3ccc4c(c3)OCO4)CC2N1CC1CC1
InChIInChI=1S/C21H23N3O3.C2HF3O2/c25-21-16-2-1-7-23(16)17-11-22(12-18(17)24(21)10-14-3-4-14)9-15-5-6-19-20(8-15)27-13-26-19;3-2(4,5)1(6)7/h1-2,5-8,14,17-18H,3-4,9-13H2;(H,6,7)
InChIKeyNRQATXWQTFEMNC-UHFFFAOYSA-N
MW479.46 g/mol
LogP3.14
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155840292) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
PubChem CID155840292
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccn2C2CN(Cc3ccc4c(c3)OCO4)CC2N1CC1CC1
InChIInChI=1S/C21H23N3O3.C2HF3O2/c25-21-16-2-1-7-23(16)17-11-22(12-18(17)24(21)10-14-3-4-14)9-15-5-6-19-20(8-15)27-13-26-19;3-2(4,5)1(6)7/h1-2,5-8,14,17-18H,3-4,9-13H2;(H,6,7)
InChIKeyNRQATXWQTFEMNC-UHFFFAOYSA-N
XLogP3.14
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-7-(thiophen-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
CID 131670344
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155864282
4-[(4-chlorophenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155863104
4-[(4-ethylphenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155833670
(2S,6R)-4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155826966
7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
CID 131670303
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155843696
(4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155867347
2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46943289
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91909188
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (CID 155840292) is 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2cccn2C2CN(Cc3ccc4c(c3)OCO4)CC2N1CC1CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is NRQATXWQTFEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.C2HF3O2/c25-21-16-2-1-7-23(16)17-11-22(12-18(17)24(21)10-14-3-4-14)9-15-5-6-19-20(8-15)27-13-26-19;3-2(4,5)1(6)7/h1-2,5-8,14,17-18H,3-4,9-13H2;(H,6,7).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).