11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C24H22F4N4O — CID 139035197

IUPAC11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H22F4N4O/c25-20-12-17(6-7-19(20)24(26,27)28)14-32-22(33)18-15-30(13-16-4-2-1-3-5-16)10-8-21(18)31-11-9-29-23(31)32/h1-7,12H,8-11,13-15H2
InChIKeyOKWWYSSSHAOROV-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.02
Rot. Bonds4

About 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 139035197) has the molecular formula C24H22F4N4O and a molecular weight of 458.46 g/mol. Its IUPAC name is 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID139035197
Molecular FormulaC24H22F4N4O
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Name11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H22F4N4O/c25-20-12-17(6-7-19(20)24(26,27)28)14-32-22(33)18-15-30(13-16-4-2-1-3-5-16)10-8-21(18)31-11-9-29-23(31)32/h1-7,12H,8-11,13-15H2
InChIKeyOKWWYSSSHAOROV-UHFFFAOYSA-N
XLogP4.02
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one 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

11-[(3-azidophenyl)methyl]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060276
11-[(3,4-difluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060377
11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060311
11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034717
11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060363
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 129041412
11-benzyl-7-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
CID 154694377

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 139035197) is 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is OKWWYSSSHAOROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O/c25-20-12-17(6-7-19(20)24(26,27)28)14-32-22(33)18-15-30(13-16-4-2-1-3-5-16)10-8-21(18)31-11-9-29-23(31)32/h1-7,12H,8-11,13-15H2.
What are the key properties of 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 458.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 139035197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).