(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile

C21H23N3O — CID 24766933

IUPAC(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
SMILESN#CC[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H23N3O/c22-13-11-20(19-9-5-2-6-10-19)24-16-15-23(14-12-21(24)25)17-18-7-3-1-4-8-18/h1-10,20H,11-12,14-17H2/t20-/m1/s1
InChIKeySZWADYXRUKSVJR-HXUWFJFHSA-N
MW333.44 g/mol
LogP3.38
Rot. Bonds5

About (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile

(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile (PubChem CID 24766933) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
PubChem CID24766933
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
SMILESN#CC[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H23N3O/c22-13-11-20(19-9-5-2-6-10-19)24-16-15-23(14-12-21(24)25)17-18-7-3-1-4-8-18/h1-10,20H,11-12,14-17H2/t20-/m1/s1
InChIKeySZWADYXRUKSVJR-HXUWFJFHSA-N
XLogP3.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
The IUPAC name of (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile (CID 24766933) is (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile.
What is the SMILES notation for (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
The canonical SMILES for (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile is N#CC[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
The InChIKey is SZWADYXRUKSVJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23N3O/c22-13-11-20(19-9-5-2-6-10-19)24-16-15-23(14-12-21(24)25)17-18-7-3-1-4-8-18/h1-10,20H,11-12,14-17H2/t20-/m1/s1.
What are the key properties of (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile has a molecular weight of 333.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 24766933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).