(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one

C22H26N2O3 — CID 95545417

IUPAC(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)c2ccc(O)c(C)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-3-19-15-23(22(27)18-9-10-20(25)16(2)13-18)12-11-21(26)24(19)14-17-7-5-4-6-8-17/h4-10,13,19,25H,3,11-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyJMESVIVQZVZCQI-IBGZPJMESA-N
MW366.46 g/mol
LogP3.35
Rot. Bonds4

About (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one

(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one (PubChem CID 95545417) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
PubChem CID95545417
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)c2ccc(O)c(C)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-3-19-15-23(22(27)18-9-10-20(25)16(2)13-18)12-11-21(26)24(19)14-17-7-5-4-6-8-17/h4-10,13,19,25H,3,11-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyJMESVIVQZVZCQI-IBGZPJMESA-N
XLogP3.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731
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-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035
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 (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one (CID 95545417) is (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one is CC[C@H]1CN(C(=O)c2ccc(O)c(C)c2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is JMESVIVQZVZCQI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-19-15-23(22(27)18-9-10-20(25)16(2)13-18)12-11-21(26)24(19)14-17-7-5-4-6-8-17/h4-10,13,19,25H,3,11-12,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one has a molecular weight of 366.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95545417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).