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

C18H21N3O4 — CID 59457005

IUPACN-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
SMILESCC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C18H21N3O4/c1-12(22)15-8-5-11-20-16(23)10-9-14(18(25)21(15)20)19-17(24)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,19,24)/t14-,15-/m0/s1
InChIKeyCFOXZNQANLVTID-GJZGRUSLSA-N
MW343.38 g/mol
LogP0.90
Rot. Bonds3

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

N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide (PubChem CID 59457005) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
PubChem CID59457005
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
SMILESCC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C18H21N3O4/c1-12(22)15-8-5-11-20-16(23)10-9-14(18(25)21(15)20)19-17(24)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,19,24)/t14-,15-/m0/s1
InChIKeyCFOXZNQANLVTID-GJZGRUSLSA-N
XLogP0.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 19592030
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
(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
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59121052
(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
ethyl (3S)-3-[[(4S,7S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoate
CID 59947819
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate
CID 158258758
[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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide?
The IUPAC name of 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) is N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide.
What is the SMILES notation for N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide?
The canonical SMILES for N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide is CC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide?
The InChIKey is CFOXZNQANLVTID-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(22)15-8-5-11-20-16(23)10-9-14(18(25)21(15)20)19-17(24)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,19,24)/t14-,15-/m0/s1.
What are the key properties of N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide?
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide has a molecular weight of 343.38 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide is sourced from PubChem (CID 59457005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).