7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

C17H18N3O5- — CID 19592030

IUPAC7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESO=C(NC1CCC(=O)N2CCCC(C(=O)[O-])N2C1=O)c1ccccc1
InChIInChI=1S/C17H19N3O5/c21-14-9-8-12(18-15(22)11-5-2-1-3-6-11)16(23)20-13(17(24)25)7-4-10-19(14)20/h1-3,5-6,12-13H,4,7-10H2,(H,18,22)(H,24,25)/p-1
InChIKeyQTUVPJHYTLMQDB-UHFFFAOYSA-M
MW344.35 g/mol
LogP-0.94
Rot. Bonds3

About 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 19592030) has the molecular formula C17H18N3O5- and a molecular weight of 344.35 g/mol. Its IUPAC name is 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

Compound Name7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
PubChem CID19592030
Molecular FormulaC17H18N3O5-
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESO=C(NC1CCC(=O)N2CCCC(C(=O)[O-])N2C1=O)c1ccccc1
InChIInChI=1S/C17H19N3O5/c21-14-9-8-12(18-15(22)11-5-2-1-3-6-11)16(23)20-13(17(24)25)7-4-10-19(14)20/h1-3,5-6,12-13H,4,7-10H2,(H,18,22)(H,24,25)/p-1
InChIKeyQTUVPJHYTLMQDB-UHFFFAOYSA-M
XLogP-0.94
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate 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
(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
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
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
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
[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
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
(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
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
(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 59902629
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

Frequently Asked Questions

What is the IUPAC name of 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The IUPAC name of 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (CID 19592030) is 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.
What is the SMILES notation for 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The canonical SMILES for 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is O=C(NC1CCC(=O)N2CCCC(C(=O)[O-])N2C1=O)c1ccccc1.
What is the InChIKey of 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The InChIKey is QTUVPJHYTLMQDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3O5/c21-14-9-8-12(18-15(22)11-5-2-1-3-6-11)16(23)20-13(17(24)25)7-4-10-19(14)20/h1-3,5-6,12-13H,4,7-10H2,(H,18,22)(H,24,25)/p-1.
What are the key properties of 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 344.35 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 19592030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).