[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate

C38H42FN7O9 — CID 56946064

IUPAC[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(COC(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIInChI=1S/C38H42FN7O9/c39-30-10-6-28(7-11-30)34(47)54-27-31-26-46(43-42-31)19-21-52-23-25-53-24-22-51-20-18-44-14-16-45(17-15-44)38(35(48)40-37(50)41-36(38)49)29-8-12-33(13-9-29)55-32-4-2-1-3-5-32/h1-13,26H,14-25,27H2,(H2,40,41,48,49,50)
InChIKeySVUOUTRIPGSFHF-UHFFFAOYSA-N
MW759.79 g/mol
LogP2.50
Rot. Bonds19

About [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate

[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate (PubChem CID 56946064) has the molecular formula C38H42FN7O9 and a molecular weight of 759.79 g/mol. Its IUPAC name is [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate
PubChem CID56946064
Molecular FormulaC38H42FN7O9
Molecular Weight759.79 g/mol
Exact Mass759.30
IUPAC Name[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(COC(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIInChI=1S/C38H42FN7O9/c39-30-10-6-28(7-11-30)34(47)54-27-31-26-46(43-42-31)19-21-52-23-25-53-24-22-51-20-18-44-14-16-45(17-15-44)38(35(48)40-37(50)41-36(38)49)29-8-12-33(13-9-29)55-32-4-2-1-3-5-32/h1-13,26H,14-25,27H2,(H2,40,41,48,49,50)
InChIKeySVUOUTRIPGSFHF-UHFFFAOYSA-N
XLogP2.50
TPSA175.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.79
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate 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 [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate?
The IUPAC name of [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate (CID 56946064) is [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate is O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(COC(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1.
What is the InChIKey of [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate?
The InChIKey is SVUOUTRIPGSFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN7O9/c39-30-10-6-28(7-11-30)34(47)54-27-31-26-46(43-42-31)19-21-52-23-25-53-24-22-51-20-18-44-14-16-45(17-15-44)38(35(48)40-37(50)41-36(38)49)29-8-12-33(13-9-29)55-32-4-2-1-3-5-32/h1-13,26H,14-25,27H2,(H2,40,41,48,49,50).
What are the key properties of [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate?
[1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate has a molecular weight of 759.79 g/mol, XLogP of 2.50, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 56946064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).