(3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile

C19H27N3O — CID 24767168

IUPAC(3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile
SMILESCC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C19H27N3O/c1-16(2)14-18(8-10-20)22-13-12-21(11-9-19(22)23)15-17-6-4-3-5-7-17/h3-7,16,18H,8-9,11-15H2,1-2H3/t18-/m1/s1
InChIKeyZERCZXVORUWRJW-GOSISDBHSA-N
MW313.44 g/mol
LogP3.05
Rot. Bonds6

About (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile

(3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile (PubChem CID 24767168) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile.

Molecular Properties

Compound Name(3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile
PubChem CID24767168
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile
SMILESCC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C19H27N3O/c1-16(2)14-18(8-10-20)22-13-12-21(11-9-19(22)23)15-17-6-4-3-5-7-17/h3-7,16,18H,8-9,11-15H2,1-2H3/t18-/m1/s1
InChIKeyZERCZXVORUWRJW-GOSISDBHSA-N
XLogP3.05
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile?
The IUPAC name of (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile (CID 24767168) is (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile.
What is the SMILES notation for (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile?
The canonical SMILES for (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile is CC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile?
The InChIKey is ZERCZXVORUWRJW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N3O/c1-16(2)14-18(8-10-20)22-13-12-21(11-9-19(22)23)15-17-6-4-3-5-7-17/h3-7,16,18H,8-9,11-15H2,1-2H3/t18-/m1/s1.
What are the key properties of (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile?
(3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile has a molecular weight of 313.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile is sourced from PubChem (CID 24767168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).