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

C15H19N3O — CID 24761232

IUPAC(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
SMILESCN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-17-10-8-15(19)18(12-11-17)14(7-9-16)13-5-3-2-4-6-13/h2-6,14H,7-8,10-12H2,1H3/t14-/m1/s1
InChIKeyHMBHKNIYYMYGNM-CQSZACIVSA-N
MW257.34 g/mol
LogP1.81
Rot. Bonds3

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

(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile (PubChem CID 24761232) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
PubChem CID24761232
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
SMILESCN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-17-10-8-15(19)18(12-11-17)14(7-9-16)13-5-3-2-4-6-13/h2-6,14H,7-8,10-12H2,1H3/t14-/m1/s1
InChIKeyHMBHKNIYYMYGNM-CQSZACIVSA-N
XLogP1.81
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
The IUPAC name of (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile (CID 24761232) is (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile.
What is the SMILES notation for (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
The canonical SMILES for (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile is CN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1.
What is the InChIKey of (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
The InChIKey is HMBHKNIYYMYGNM-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19N3O/c1-17-10-8-15(19)18(12-11-17)14(7-9-16)13-5-3-2-4-6-13/h2-6,14H,7-8,10-12H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile?
(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 24761232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).