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

C17H24N2O3 — CID 95554793

IUPAC(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)COC)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-3-15-12-18(17(21)13-22-2)10-9-16(20)19(15)11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-/m1/s1
InChIKeyWQLURBZVVACEDQ-OAHLLOKOSA-N
MW304.39 g/mol
LogP1.67
Rot. Bonds5

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

(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one (PubChem CID 95554793) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
PubChem CID95554793
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)COC)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-3-15-12-18(17(21)13-22-2)10-9-16(20)19(15)11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-/m1/s1
InChIKeyWQLURBZVVACEDQ-OAHLLOKOSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one (CID 95554793) is (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)COC)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one?
The InChIKey is WQLURBZVVACEDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-15-12-18(17(21)13-22-2)10-9-16(20)19(15)11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one has a molecular weight of 304.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95554793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).