[4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate

C53H60FN7O6 — CID 156853503

IUPAC[4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C=CC(CC2C(=O)N(Cc3cccc4ncccc34)CC3N2C(=O)CN(Cc2cc(-c4ccc(F)cc4)no2)N3C(=O)NCc2ccccc2)=CC1
InChIInChI=1S/C53H60FN7O6/c1-2-3-4-5-6-7-8-9-13-21-51(63)66-43-28-22-38(23-29-43)31-48-52(64)58(34-41-18-14-20-46-45(41)19-15-30-55-46)36-49-60(48)50(62)37-59(61(49)53(65)56-33-39-16-11-10-12-17-39)35-44-32-47(57-67-44)40-24-26-42(54)27-25-40/h10-12,14-20,22-28,30,32,43,48-49H,2-9,13,21,29,31,33-37H2,1H3,(H,56,65)
InChIKeyWEVNDXDIQHZZGA-UHFFFAOYSA-N
MW910.10 g/mol
LogP9.65
Rot. Bonds20

About [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate

[4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate (PubChem CID 156853503) has the molecular formula C53H60FN7O6 and a molecular weight of 910.10 g/mol. Its IUPAC name is [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate.

Molecular Properties

Compound Name[4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate
PubChem CID156853503
Molecular FormulaC53H60FN7O6
Molecular Weight910.10 g/mol
Exact Mass909.46
IUPAC Name[4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C=CC(CC2C(=O)N(Cc3cccc4ncccc34)CC3N2C(=O)CN(Cc2cc(-c4ccc(F)cc4)no2)N3C(=O)NCc2ccccc2)=CC1
InChIInChI=1S/C53H60FN7O6/c1-2-3-4-5-6-7-8-9-13-21-51(63)66-43-28-22-38(23-29-43)31-48-52(64)58(34-41-18-14-20-46-45(41)19-15-30-55-46)36-49-60(48)50(62)37-59(61(49)53(65)56-33-39-16-11-10-12-17-39)35-44-32-47(57-67-44)40-24-26-42(54)27-25-40/h10-12,14-20,22-28,30,32,43,48-49H,2-9,13,21,29,31,33-37H2,1H3,(H,56,65)
InChIKeyWEVNDXDIQHZZGA-UHFFFAOYSA-N
XLogP9.65
TPSA141.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.10
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate?
The IUPAC name of [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate (CID 156853503) is [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate.
What is the SMILES notation for [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate?
The canonical SMILES for [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C=CC(CC2C(=O)N(Cc3cccc4ncccc34)CC3N2C(=O)CN(Cc2cc(-c4ccc(F)cc4)no2)N3C(=O)NCc2ccccc2)=CC1.
What is the InChIKey of [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate?
The InChIKey is WEVNDXDIQHZZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60FN7O6/c1-2-3-4-5-6-7-8-9-13-21-51(63)66-43-28-22-38(23-29-43)31-48-52(64)58(34-41-18-14-20-46-45(41)19-15-30-55-46)36-49-60(48)50(62)37-59(61(49)53(65)56-33-39-16-11-10-12-17-39)35-44-32-47(57-67-44)40-24-26-42(54)27-25-40/h10-12,14-20,22-28,30,32,43,48-49H,2-9,13,21,29,31,33-37H2,1H3,(H,56,65).
What are the key properties of [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate?
[4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate has a molecular weight of 910.10 g/mol, XLogP of 9.65, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(benzylcarbamoyl)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]cyclohexa-2,4-dien-1-yl] dodecanoate is sourced from PubChem (CID 156853503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).