2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

C21H25N5O6 — CID 22955104

IUPAC2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
SMILESCC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H25N5O6/c1-13-15(12-18(28)32-13)22-20(30)16-8-5-10-25-17(27)9-11-24(21(31)26(16)25)23-19(29)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H,22,30)(H,23,29)
InChIKeyXYDSZOGCCBGRRF-UHFFFAOYSA-N
MW443.46 g/mol
LogP0.19
Rot. Bonds4

About 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 22955104) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
PubChem CID22955104
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
SMILESCC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H25N5O6/c1-13-15(12-18(28)32-13)22-20(30)16-8-5-10-25-17(27)9-11-24(21(31)26(16)25)23-19(29)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H,22,30)(H,23,29)
InChIKeyXYDSZOGCCBGRRF-UHFFFAOYSA-N
XLogP0.19
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide with MolForge

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Related Compounds

(7S)-7-benzamido-N-[(3S)-2-methyl-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59960853
7-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 22955105
2-benzamido-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 22955098
7-benzamido-6,10-dioxo-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947510
7-benzamido-6,10-dioxo-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 18465729
(7S)-7-benzamido-6,10-dioxo-N-[(3S)-5-oxo-2-propan-2-yloxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947851
[3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate
CID 142642703
(4S,8S)-7-benzamido-8-methyl-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 58356990
7-(methylamino)-6,10-dioxo-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 22955279
(4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 66756795
7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 18465624
3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid
CID 22954937

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
The IUPAC name of 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 22955104) is 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.
What is the SMILES notation for 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
The canonical SMILES for 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is CC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
The InChIKey is XYDSZOGCCBGRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-13-15(12-18(28)32-13)22-20(30)16-8-5-10-25-17(27)9-11-24(21(31)26(16)25)23-19(29)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H,22,30)(H,23,29).
What are the key properties of 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-(2-methyl-5-oxooxolan-3-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is sourced from PubChem (CID 22955104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).