(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

C22H26N4O6 — CID 59960853

IUPAC(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
SMILESCC1OC(=O)C[C@@H]1NC(=O)C1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C22H26N4O6/c1-13-16(12-19(28)32-13)24-21(30)17-8-5-11-25-18(27)10-9-15(22(31)26(17)25)23-20(29)14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12H2,1H3,(H,23,29)(H,24,30)/t13?,15-,16-,17?/m0/s1
InChIKeyJZUWHBKJRFJUAD-DBGUYSSFSA-N
MW442.47 g/mol
LogP0.13
Rot. Bonds4

About (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

(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 (PubChem CID 59960853) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59960853
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name(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
SMILESCC1OC(=O)C[C@@H]1NC(=O)C1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C22H26N4O6/c1-13-16(12-19(28)32-13)24-21(30)17-8-5-11-25-18(27)10-9-15(22(31)26(17)25)23-20(29)14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12H2,1H3,(H,23,29)(H,24,30)/t13?,15-,16-,17?/m0/s1
InChIKeyJZUWHBKJRFJUAD-DBGUYSSFSA-N
XLogP0.13
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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
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
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
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
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
7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 19592030
(4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947250
(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 70993464
(4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947893

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1OC(=O)C[C@@H]1NC(=O)C1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of (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?
The InChIKey is JZUWHBKJRFJUAD-DBGUYSSFSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-13-16(12-19(28)32-13)24-21(30)17-8-5-11-25-18(27)10-9-15(22(31)26(17)25)23-20(29)14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12H2,1H3,(H,23,29)(H,24,30)/t13?,15-,16-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.47 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59960853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).