N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide

C27H20ClN3O6 — CID 163355908

IUPACN-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide
SMILESO=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C27H20ClN3O6/c28-16-6-7-20-19(10-16)30-26(33)27(34)31(20)9-8-29-24(32)12-18-17-11-22-23(36-14-35-22)13-21(17)37-25(18)15-4-2-1-3-5-15/h1-7,10-11,13H,8-9,12,14H2,(H,29,32)(H,30,33)
InChIKeyOSNDEVYYXRMQES-UHFFFAOYSA-N
MW517.93 g/mol
LogP3.84
Rot. Bonds6

About N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide

N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide (PubChem CID 163355908) has the molecular formula C27H20ClN3O6 and a molecular weight of 517.93 g/mol. Its IUPAC name is N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide
PubChem CID163355908
Molecular FormulaC27H20ClN3O6
Molecular Weight517.93 g/mol
Exact Mass517.10
IUPAC NameN-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide
SMILESO=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C27H20ClN3O6/c28-16-6-7-20-19(10-16)30-26(33)27(34)31(20)9-8-29-24(32)12-18-17-11-22-23(36-14-35-22)13-21(17)37-25(18)15-4-2-1-3-5-15/h1-7,10-11,13H,8-9,12,14H2,(H,29,32)(H,30,33)
InChIKeyOSNDEVYYXRMQES-UHFFFAOYSA-N
XLogP3.84
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide?
The IUPAC name of N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide (CID 163355908) is N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide.
What is the SMILES notation for N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide?
The canonical SMILES for N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide is O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21.
What is the InChIKey of N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide?
The InChIKey is OSNDEVYYXRMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O6/c28-16-6-7-20-19(10-16)30-26(33)27(34)31(20)9-8-29-24(32)12-18-17-11-22-23(36-14-35-22)13-21(17)37-25(18)15-4-2-1-3-5-15/h1-7,10-11,13H,8-9,12,14H2,(H,29,32)(H,30,33).
What are the key properties of N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide?
N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide has a molecular weight of 517.93 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-(6-phenylfuro[2,3-f][1,3]benzodioxol-7-yl)acetamide is sourced from PubChem (CID 163355908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).