(4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione

C18H19N3O4 — CID 59034023

IUPAC(4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione
SMILESC[C@@H]1CCCN2C(=O)CC[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C18H19N3O4/c1-11-5-4-10-19-15(22)9-8-14(18(25)21(11)19)20-16(23)12-6-2-3-7-13(12)17(20)24/h2-3,6-7,11,14H,4-5,8-10H2,1H3/t11-,14+/m1/s1
InChIKeyBNGBSIHHGJMNHU-RISCZKNCSA-N
MW341.37 g/mol
LogP1.20
Rot. Bonds1

About (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione

(4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione (PubChem CID 59034023) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione.

Molecular Properties

Compound Name(4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione
PubChem CID59034023
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione
SMILESC[C@@H]1CCCN2C(=O)CC[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C18H19N3O4/c1-11-5-4-10-19-15(22)9-8-14(18(25)21(11)19)20-16(23)12-6-2-3-7-13(12)17(20)24/h2-3,6-7,11,14H,4-5,8-10H2,1H3/t11-,14+/m1/s1
InChIKeyBNGBSIHHGJMNHU-RISCZKNCSA-N
XLogP1.20
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione with MolForge

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Related Compounds

2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
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CID 11417136
4-methyl-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 142650795
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl piperidine-1-carbodithioate
CID 44588398
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
CID 68707491
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-[(3R)-2-oxo-1-phenylmethoxypiperidin-3-yl]isoindole-1,3-dione
CID 102437877
2-(2-methylidenecyclohexyl)isoindole-1,3-dione
CID 86708961

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione?
The IUPAC name of (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione (CID 59034023) is (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione.
What is the SMILES notation for (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione?
The canonical SMILES for (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione is C[C@@H]1CCCN2C(=O)CC[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N12.
What is the InChIKey of (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione?
The InChIKey is BNGBSIHHGJMNHU-RISCZKNCSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-5-4-10-19-15(22)9-8-14(18(25)21(11)19)20-16(23)12-6-2-3-7-13(12)17(20)24/h2-3,6-7,11,14H,4-5,8-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione?
(4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione has a molecular weight of 341.37 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione is sourced from PubChem (CID 59034023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).