(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one

C22H26N2O4 — CID 95551973

IUPAC(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccc(O)c(OC)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-18-15-23(22(27)17-9-10-19(25)20(13-17)28-2)12-11-21(26)24(18)14-16-7-5-4-6-8-16/h4-10,13,18,25H,3,11-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyFBCZVPCPVGMIDZ-GOSISDBHSA-N
MW382.46 g/mol
LogP3.05
Rot. Bonds5

About (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one (PubChem CID 95551973) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
PubChem CID95551973
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(C(=O)c2ccc(O)c(OC)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-18-15-23(22(27)17-9-10-19(25)20(13-17)28-2)12-11-21(26)24(18)14-16-7-5-4-6-8-16/h4-10,13,18,25H,3,11-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyFBCZVPCPVGMIDZ-GOSISDBHSA-N
XLogP3.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one
CID 95550234
4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56874277
(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95559831
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one (CID 95551973) is (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one is CC[C@@H]1CN(C(=O)c2ccc(O)c(OC)c2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is FBCZVPCPVGMIDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-18-15-23(22(27)17-9-10-19(25)20(13-17)28-2)12-11-21(26)24(18)14-16-7-5-4-6-8-16/h4-10,13,18,25H,3,11-12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 382.46 g/mol, XLogP of 3.05, 5 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-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95551973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).