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

C26H27F3N4O4 — CID 139035201

IUPAC11-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
SMILESCOc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2.C2HF3O2/c1-30-20-9-7-19(8-10-20)16-28-23(29)21-17-26(15-18-5-3-2-4-6-18)13-11-22(21)27-14-12-25-24(27)28;3-2(4,5)1(6)7/h2-10H,11-17H2,1H3;(H,6,7)
InChIKeyFGHWEMZJXQKWES-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.50
Rot. Bonds5

About 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

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 (PubChem CID 139035201) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID139035201
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Name11-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
SMILESCOc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2.C2HF3O2/c1-30-20-9-7-19(8-10-20)16-28-23(29)21-17-26(15-18-5-3-2-4-6-18)13-11-22(21)27-14-12-25-24(27)28;3-2(4,5)1(6)7/h2-10H,11-17H2,1H3;(H,6,7)
InChIKeyFGHWEMZJXQKWES-UHFFFAOYSA-N
XLogP3.50
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[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
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
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-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-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-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
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-[(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-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060289
bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 158314478

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FGHWEMZJXQKWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.C2HF3O2/c1-30-20-9-7-19(8-10-20)16-28-23(29)21-17-26(15-18-5-3-2-4-6-18)13-11-22(21)27-14-12-25-24(27)28;3-2(4,5)1(6)7/h2-10H,11-17H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 516.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139035201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).