(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one

C21H28N4O3 — CID 95476481

IUPAC(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)CCC2=NNC(=O)CC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H28N4O3/c1-2-18-15-24(20(27)11-9-17-8-10-19(26)23-22-17)13-12-21(28)25(18)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyYYLKLRSRVKJJNW-GOSISDBHSA-N
MW384.48 g/mol
LogP2.07
Rot. Bonds6

About (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 95476481) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID95476481
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)CCC2=NNC(=O)CC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H28N4O3/c1-2-18-15-24(20(27)11-9-17-8-10-19(26)23-22-17)13-12-21(28)25(18)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyYYLKLRSRVKJJNW-GOSISDBHSA-N
XLogP2.07
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 95543224
4-benzyl-3-ethyl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56865006
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
4-benzyl-3-ethyl-1-(2-imidazol-1-ylacetyl)-1,4-diazepan-5-one
CID 56864113
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one (CID 95476481) is (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)CCC2=NNC(=O)CC2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is YYLKLRSRVKJJNW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-18-15-24(20(27)11-9-17-8-10-19(26)23-22-17)13-12-21(28)25(18)14-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 384.48 g/mol, XLogP of 2.07, 6 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-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95476481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).