(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one

C18H21ClN4O — CID 95562945

IUPAC(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(c2ccc(Cl)nn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21ClN4O/c1-2-15-13-22(17-9-8-16(19)20-21-17)11-10-18(24)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3/t15-/m1/s1
InChIKeyFOVCCTURVLXQKU-OAHLLOKOSA-N
MW344.85 g/mol
LogP3.15
Rot. Bonds4

About (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one

(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one (PubChem CID 95562945) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one
PubChem CID95562945
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(c2ccc(Cl)nn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21ClN4O/c1-2-15-13-22(17-9-8-16(19)20-21-17)11-10-18(24)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3/t15-/m1/s1
InChIKeyFOVCCTURVLXQKU-OAHLLOKOSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 56880544
6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 95549187
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95550892
(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
CID 95543260
(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 95524879
4-benzyl-3-ethyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 56878361
4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
CID 56868757
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one (CID 95562945) is (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one is CC[C@@H]1CN(c2ccc(Cl)nn2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one?
The InChIKey is FOVCCTURVLXQKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-2-15-13-22(17-9-8-16(19)20-21-17)11-10-18(24)23(15)12-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one?
(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one has a molecular weight of 344.85 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 95562945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).