[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate

C42H37FN8O6 — CID 156853593

IUPAC[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ncccc34)C[C@H]3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)N3C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C42H37FN8O6/c1-27(52)56-32-15-12-28(13-16-32)19-38-41(54)48(23-30-9-5-11-35-34(30)10-6-18-44-35)25-39-50(38)40(53)26-49(51(39)42(55)46-21-29-7-3-2-4-8-29)24-33-20-37(47-57-33)36-17-14-31(43)22-45-36/h2-18,20,22,38-39H,19,21,23-26H2,1H3,(H,46,55)/t38-,39-/m0/s1
InChIKeyHSAGGVCEJUMZGA-YDAXCOIMSA-N
MW768.81 g/mol
LogP5.10
Rot. Bonds10

About [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate

[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate (PubChem CID 156853593) has the molecular formula C42H37FN8O6 and a molecular weight of 768.81 g/mol. Its IUPAC name is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate
PubChem CID156853593
Molecular FormulaC42H37FN8O6
Molecular Weight768.81 g/mol
Exact Mass768.28
IUPAC Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ncccc34)C[C@H]3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)N3C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C42H37FN8O6/c1-27(52)56-32-15-12-28(13-16-32)19-38-41(54)48(23-30-9-5-11-35-34(30)10-6-18-44-35)25-39-50(38)40(53)26-49(51(39)42(55)46-21-29-7-3-2-4-8-29)24-33-20-37(47-57-33)36-17-14-31(43)22-45-36/h2-18,20,22,38-39H,19,21,23-26H2,1H3,(H,46,55)/t38-,39-/m0/s1
InChIKeyHSAGGVCEJUMZGA-YDAXCOIMSA-N
XLogP5.10
TPSA154.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.81
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate?
The IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate (CID 156853593) is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate.
What is the SMILES notation for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate?
The canonical SMILES for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate is CC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ncccc34)C[C@H]3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)N3C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate?
The InChIKey is HSAGGVCEJUMZGA-YDAXCOIMSA-N. The full InChI is InChI=1S/C42H37FN8O6/c1-27(52)56-32-15-12-28(13-16-32)19-38-41(54)48(23-30-9-5-11-35-34(30)10-6-18-44-35)25-39-50(38)40(53)26-49(51(39)42(55)46-21-29-7-3-2-4-8-29)24-33-20-37(47-57-33)36-17-14-31(43)22-45-36/h2-18,20,22,38-39H,19,21,23-26H2,1H3,(H,46,55)/t38-,39-/m0/s1.
What are the key properties of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate?
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate has a molecular weight of 768.81 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-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]phenyl] acetate is sourced from PubChem (CID 156853593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).