2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide

C18H20N4O6 — CID 59947236

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide
SMILESO=C[C@@H]1CCCN2C(=O)CCN(NC(=O)Cc3ccc4c(c3)OCO4)C(=O)N12
InChIInChI=1S/C18H20N4O6/c23-10-13-2-1-6-21-17(25)5-7-20(18(26)22(13)21)19-16(24)9-12-3-4-14-15(8-12)28-11-27-14/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,19,24)/t13-/m0/s1
InChIKeyOPZOQHBVWZNHKU-ZDUSSCGKSA-N
MW388.38 g/mol
LogP0.22
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide (PubChem CID 59947236) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide
PubChem CID59947236
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide
SMILESO=C[C@@H]1CCCN2C(=O)CCN(NC(=O)Cc3ccc4c(c3)OCO4)C(=O)N12
InChIInChI=1S/C18H20N4O6/c23-10-13-2-1-6-21-17(25)5-7-20(18(26)22(13)21)19-16(24)9-12-3-4-14-15(8-12)28-11-27-14/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,19,24)/t13-/m0/s1
InChIKeyOPZOQHBVWZNHKU-ZDUSSCGKSA-N
XLogP0.22
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]prop-2-enamide;(2S)-2-(methylamino)-4-oxopentanal
CID 91056703
(3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 91092855
2-[[2-(1,3-benzodioxol-5-yl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
CID 22955060
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(1,3-benzodioxol-5-yl)-N-(3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 12925113
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal
CID 91337209
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-3-cyclopropylimidazolidine-2,4-dione
CID 126852917
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide (CID 59947236) is 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide is O=C[C@@H]1CCCN2C(=O)CCN(NC(=O)Cc3ccc4c(c3)OCO4)C(=O)N12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide?
The InChIKey is OPZOQHBVWZNHKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O6/c23-10-13-2-1-6-21-17(25)5-7-20(18(26)22(13)21)19-16(24)9-12-3-4-14-15(8-12)28-11-27-14/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,19,24)/t13-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide has a molecular weight of 388.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]acetamide is sourced from PubChem (CID 59947236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).