17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one

C29H24F3N3O2 — CID 57393708

IUPAC17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2C1
InChIInChI=1S/C29H24F3N3O2/c30-29(31,32)21-12-10-20(11-13-21)28(37)33-17-25-27-23(14-15-34(25)26(36)18-33)22-8-4-5-9-24(22)35(27)16-19-6-2-1-3-7-19/h1-13,25H,14-18H2
InChIKeyOQRHTPBEVKZQRJ-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.29
Rot. Bonds3

About 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one

17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one (PubChem CID 57393708) has the molecular formula C29H24F3N3O2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one.

Molecular Properties

Compound Name17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
PubChem CID57393708
Molecular FormulaC29H24F3N3O2
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2C1
InChIInChI=1S/C29H24F3N3O2/c30-29(31,32)21-12-10-20(11-13-21)28(37)33-17-25-27-23(14-15-34(25)26(36)18-33)22-8-4-5-9-24(22)35(27)16-19-6-2-1-3-7-19/h1-13,25H,14-18H2
InChIKeyOQRHTPBEVKZQRJ-UHFFFAOYSA-N
XLogP5.29
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
The IUPAC name of 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one (CID 57393708) is 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one.
What is the SMILES notation for 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
The canonical SMILES for 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one is O=C(c1ccc(C(F)(F)F)cc1)N1CC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2C1.
What is the InChIKey of 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
The InChIKey is OQRHTPBEVKZQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2/c30-29(31,32)21-12-10-20(11-13-21)28(37)33-17-25-27-23(14-15-34(25)26(36)18-33)22-8-4-5-9-24(22)35(27)16-19-6-2-1-3-7-19/h1-13,25H,14-18H2.
What are the key properties of 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one?
17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one has a molecular weight of 503.52 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-4-[4-(trifluoromethyl)benzoyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one is sourced from PubChem (CID 57393708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).