N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide

C20H17N5O5 — CID 1435098

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide
SMILESCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C20H17N5O5/c1-23-13-4-2-3-5-14(13)25-19(28)18(27)24(22-20(23)25)11-17(26)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,21,26)
InChIKeyHEPDNNDHQNMEQU-UHFFFAOYSA-N
MW407.39 g/mol
LogP0.76
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide (PubChem CID 1435098) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide
PubChem CID1435098
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide
SMILESCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C20H17N5O5/c1-23-13-4-2-3-5-14(13)25-19(28)18(27)24(22-20(23)25)11-17(26)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,21,26)
InChIKeyHEPDNNDHQNMEQU-UHFFFAOYSA-N
XLogP0.76
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369041
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-indol-1-ylacetamide
CID 39339095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 644429
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55824767
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methyl-2,3-dihydroindole-1-carbonyl)-6-oxopyridazin-1-yl]acetamide
CID 53121719
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20891980
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-6-oxopyridazin-1-yl]acetamide
CID 95089874
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043214
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide (CID 1435098) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide is Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)nc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide?
The InChIKey is HEPDNNDHQNMEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-23-13-4-2-3-5-14(13)25-19(28)18(27)24(22-20(23)25)11-17(26)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,21,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide has a molecular weight of 407.39 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetamide is sourced from PubChem (CID 1435098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).