N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide

C19H21N3O5 — CID 22955328

IUPACN-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide
SMILESCC(=O)C1CCCN2C(=O)CCC(NC(=O)C(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C19H21N3O5/c1-12(23)15-8-5-11-21-16(24)10-9-14(19(27)22(15)21)20-18(26)17(25)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,20,26)
InChIKeyUAKRKKHOLWXJCO-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.47
Rot. Bonds4

About N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide

N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide (PubChem CID 22955328) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide.

Molecular Properties

Compound NameN-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide
PubChem CID22955328
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide
SMILESCC(=O)C1CCCN2C(=O)CCC(NC(=O)C(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C19H21N3O5/c1-12(23)15-8-5-11-21-16(24)10-9-14(19(27)22(15)21)20-18(26)17(25)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,20,26)
InChIKeyUAKRKKHOLWXJCO-UHFFFAOYSA-N
XLogP0.47
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide with MolForge

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Related Compounds

N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
CID 59457005
2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 163631460
(4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59120960
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 19592030
(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
(4S)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656843
(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
(3S)-3-[[(4S,7R)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947850
3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid
CID 22954942
tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide?
The IUPAC name of N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide (CID 22955328) is N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide.
What is the SMILES notation for N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide?
The canonical SMILES for N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide is CC(=O)C1CCCN2C(=O)CCC(NC(=O)C(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide?
The InChIKey is UAKRKKHOLWXJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12(23)15-8-5-11-21-16(24)10-9-14(19(27)22(15)21)20-18(26)17(25)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,20,26).
What are the key properties of N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide?
N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide has a molecular weight of 371.39 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide is sourced from PubChem (CID 22955328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).