[4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate

C43H40FN8O6+ — CID 156853536

IUPAC[4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2C(=O)N(Cc3cccc4ncccc34)CC3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)[N+]3(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C43H39FN8O6/c1-28(53)57-33-16-13-29(14-17-33)20-39-42(55)49(24-31-10-6-12-36-35(31)11-7-19-45-36)26-40-51(39)41(54)27-50(52(40,2)43(56)47-22-30-8-4-3-5-9-30)25-34-21-38(48-58-34)37-18-15-32(44)23-46-37/h3-19,21,23,39-40H,20,22,24-27H2,1-2H3/p+1
InChIKeyBWGJYYVMFKLWJU-UHFFFAOYSA-O
MW783.84 g/mol
LogP5.24
Rot. Bonds10

About [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate

[4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate (PubChem CID 156853536) has the molecular formula C43H40FN8O6+ and a molecular weight of 783.84 g/mol. Its IUPAC name is [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate
PubChem CID156853536
Molecular FormulaC43H40FN8O6+
Molecular Weight783.84 g/mol
Exact Mass783.30
IUPAC Name[4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2C(=O)N(Cc3cccc4ncccc34)CC3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)[N+]3(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C43H39FN8O6/c1-28(53)57-33-16-13-29(14-17-33)20-39-42(55)49(24-31-10-6-12-36-35(31)11-7-19-45-36)26-40-51(39)41(54)27-50(52(40,2)43(56)47-22-30-8-4-3-5-9-30)25-34-21-38(48-58-34)37-18-15-32(44)23-46-37/h3-19,21,23,39-40H,20,22,24-27H2,1-2H3/p+1
InChIKeyBWGJYYVMFKLWJU-UHFFFAOYSA-O
XLogP5.24
TPSA151.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate (CID 156853536) is [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2C(=O)N(Cc3cccc4ncccc34)CC3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)[N+]3(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate?
The InChIKey is BWGJYYVMFKLWJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H39FN8O6/c1-28(53)57-33-16-13-29(14-17-33)20-39-42(55)49(24-31-10-6-12-36-35(31)11-7-19-45-36)26-40-51(39)41(54)27-50(52(40,2)43(56)47-22-30-8-4-3-5-9-30)25-34-21-38(48-58-34)37-18-15-32(44)23-46-37/h3-19,21,23,39-40H,20,22,24-27H2,1-2H3/p+1.
What are the key properties of [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate?
[4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate has a molecular weight of 783.84 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-6-yl]methyl]phenyl] acetate is sourced from PubChem (CID 156853536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).