(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one

C19H22N4O3 — CID 95559121

IUPAC(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccc(=O)[nH]n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H22N4O3/c1-2-15-13-22(19(26)16-8-9-17(24)21-20-16)11-10-18(25)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeyVHCGEPKLVBTEPK-OAHLLOKOSA-N
MW354.41 g/mol
LogP1.42
Rot. Bonds4

About (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 95559121) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
PubChem CID95559121
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccc(=O)[nH]n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H22N4O3/c1-2-15-13-22(19(26)16-8-9-17(24)21-20-16)11-10-18(25)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeyVHCGEPKLVBTEPK-OAHLLOKOSA-N
XLogP1.42
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one with MolForge

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Related Compounds

1-benzyl-N-cycloheptyl-6-oxopyridazine-3-carboxamide
CID 2579680
N-[2-(2-methylpiperidin-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3237431
N-(3-azepan-1-ylpropyl)-3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanamide
CID 3241002
N-(diphenylmethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 4916030
2-benzyl-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 44622848
N-benzyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 660192
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanamide
CID 3236030
1(6H)-Pyridazineacteamide, 3-methyl-N-alpha-methylbenzyl-6-oxo-
CID 44144593
2-[4-(1-benzyl-6-oxopyridazine-3-carbonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 17547767
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 27376553
N-[1-(4-fluorophenyl)ethyl]-N-methyl-6-oxo-1H-pyridazine-3-carboxamide
CID 42896879
1-methyl-N-[2-methyl-1-(4-propylphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 43032544

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one (CID 95559121) is (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2ccc(=O)[nH]n2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is VHCGEPKLVBTEPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-2-15-13-22(19(26)16-8-9-17(24)21-20-16)11-10-18(25)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,21,24)/t15-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 354.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95559121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).