4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

C33H18F3N3O6 — CID 132572615

IUPAC4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
SMILESO=c1c2c3c(=O)n(Cc4ccc(F)cc4)c(=O)c3c3c(=O)n(Cc4ccc(F)cc4)c(=O)c3c2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C33H18F3N3O6/c34-19-7-1-16(2-8-19)13-37-28(40)22-23(29(37)41)25-27(33(45)39(31(25)43)15-18-5-11-21(36)12-6-18)26-24(22)30(42)38(32(26)44)14-17-3-9-20(35)10-4-17/h1-12H,13-15H2
InChIKeyLEQPXDUGKQEMAZ-UHFFFAOYSA-N
MW609.52 g/mol
LogP2.59
Rot. Bonds6

About 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (PubChem CID 132572615) has the molecular formula C33H18F3N3O6 and a molecular weight of 609.52 g/mol. Its IUPAC name is 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.

Molecular Properties

Compound Name4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
PubChem CID132572615
Molecular FormulaC33H18F3N3O6
Molecular Weight609.52 g/mol
Exact Mass609.11
IUPAC Name4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
SMILESO=c1c2c3c(=O)n(Cc4ccc(F)cc4)c(=O)c3c3c(=O)n(Cc4ccc(F)cc4)c(=O)c3c2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C33H18F3N3O6/c34-19-7-1-16(2-8-19)13-37-28(40)22-23(29(37)41)25-27(33(45)39(31(25)43)15-18-5-11-21(36)12-6-18)26-24(22)30(42)38(32(26)44)14-17-3-9-20(35)10-4-17/h1-12H,13-15H2
InChIKeyLEQPXDUGKQEMAZ-UHFFFAOYSA-N
XLogP2.59
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone with MolForge

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Related Compounds

4-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]-N-hydroxy-2-phenylbenzamide
CID 162676442
3-(1,3-Dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 405254
5-Benzoyl-2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3-dione
CID 10411563
3-(1,3-Dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10963806
3-[1,3-Dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10974912
3-(1,3-Dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 11136555
2-[3-[6-[3-(1,3-Dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione
CID 11331580
2-[3-[Cyclohexyl-[6-[cyclohexyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]-5-methylisoindole-1,3-dione
CID 11422540
3-(1,3-Dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 44265508
6-[Dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium
CID 44265563
Dimethyl-W84 dibromide
CID 44265578
2-benzyl-7-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one
CID 60195088

Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The IUPAC name of 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (CID 132572615) is 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.
What is the SMILES notation for 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The canonical SMILES for 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is O=c1c2c3c(=O)n(Cc4ccc(F)cc4)c(=O)c3c3c(=O)n(Cc4ccc(F)cc4)c(=O)c3c2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The InChIKey is LEQPXDUGKQEMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F3N3O6/c34-19-7-1-16(2-8-19)13-37-28(40)22-23(29(37)41)25-27(33(45)39(31(25)43)15-18-5-11-21(36)12-6-18)26-24(22)30(42)38(32(26)44)14-17-3-9-20(35)10-4-17/h1-12H,13-15H2.
What are the key properties of 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone has a molecular weight of 609.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris[(4-fluorophenyl)methyl]-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is sourced from PubChem (CID 132572615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).