5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid

C35H32F3N7O4 — CID 172711820

IUPAC5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H31N7O2.C2HF3O2/c1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41;3-2(4,5)1(6)7/h3-15,19,34H,16-18,20-21H2,1-2H3;(H,6,7)
InChIKeyFISYOPQBSVKIRD-UHFFFAOYSA-N
MW671.68 g/mol
LogP4.98
Rot. Bonds7

About 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid

5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid (PubChem CID 172711820) has the molecular formula C35H32F3N7O4 and a molecular weight of 671.68 g/mol. Its IUPAC name is 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid
PubChem CID172711820
Molecular FormulaC35H32F3N7O4
Molecular Weight671.68 g/mol
Exact Mass671.25
IUPAC Name5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H31N7O2.C2HF3O2/c1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41;3-2(4,5)1(6)7/h3-15,19,34H,16-18,20-21H2,1-2H3;(H,6,7)
InChIKeyFISYOPQBSVKIRD-UHFFFAOYSA-N
XLogP4.98
TPSA128.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.68
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid (CID 172711820) is 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is FISYOPQBSVKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2.C2HF3O2/c1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41;3-2(4,5)1(6)7/h3-15,19,34H,16-18,20-21H2,1-2H3;(H,6,7).
What are the key properties of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid?
5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 671.68 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172711820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).