2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

C17H21N3O3 — CID 94069833

IUPAC2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(=O)N1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1
InChIInChI=1S/C17H21N3O3/c1-13(23-16-7-4-3-6-15(16)12-18)17(22)20-9-5-8-19(10-11-20)14(2)21/h3-4,6-7,13H,5,8-11H2,1-2H3/t13-/m1/s1
InChIKeyNFJRFVFBALRVMI-CYBMUJFWSA-N
MW315.37 g/mol
LogP1.41
Rot. Bonds3

About 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 94069833) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID94069833
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(=O)N1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1
InChIInChI=1S/C17H21N3O3/c1-13(23-16-7-4-3-6-15(16)12-18)17(22)20-9-5-8-19(10-11-20)14(2)21/h3-4,6-7,13H,5,8-11H2,1-2H3/t13-/m1/s1
InChIKeyNFJRFVFBALRVMI-CYBMUJFWSA-N
XLogP1.41
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (CID 94069833) is 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is CC(=O)N1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1.
What is the InChIKey of 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is NFJRFVFBALRVMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13(23-16-7-4-3-6-15(16)12-18)17(22)20-9-5-8-19(10-11-20)14(2)21/h3-4,6-7,13H,5,8-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 315.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 94069833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).