(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one

C20H22ClN3O2 — CID 95550865

IUPAC(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22ClN3O2/c1-2-17-14-23(20(26)16-8-10-22-18(21)12-16)11-9-19(25)24(17)13-15-6-4-3-5-7-15/h3-8,10,12,17H,2,9,11,13-14H2,1H3/t17-/m1/s1
InChIKeyYXJYIBGMAOEVJP-QGZVFWFLSA-N
MW371.87 g/mol
LogP3.39
Rot. Bonds4

About (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one

(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one (PubChem CID 95550865) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
PubChem CID95550865
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22ClN3O2/c1-2-17-14-23(20(26)16-8-10-22-18(21)12-16)11-9-19(25)24(17)13-15-6-4-3-5-7-15/h3-8,10,12,17H,2,9,11,13-14H2,1H3/t17-/m1/s1
InChIKeyYXJYIBGMAOEVJP-QGZVFWFLSA-N
XLogP3.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95559831
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
1-(4-aminopyridine-2-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56863207
1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56874277
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one (CID 95550865) is (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The InChIKey is YXJYIBGMAOEVJP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-2-17-14-23(20(26)16-8-10-22-18(21)12-16)11-9-19(25)24(17)13-15-6-4-3-5-7-15/h3-8,10,12,17H,2,9,11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one?
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one has a molecular weight of 371.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 95550865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).