4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile

C15H19N3O2 — CID 102889533

IUPAC4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C15H19N3O2/c1-11(19)13-5-4-12(9-16)8-14(13)18-7-3-6-17(2)15(20)10-18/h4-5,8,11,19H,3,6-7,10H2,1-2H3/t11-/m1/s1
InChIKeyZIORWFKASCUXRN-LLVKDONJSA-N
MW273.34 g/mol
LogP1.28
Rot. Bonds2

About 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile

4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 102889533) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID102889533
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C15H19N3O2/c1-11(19)13-5-4-12(9-16)8-14(13)18-7-3-6-17(2)15(20)10-18/h4-5,8,11,19H,3,6-7,10H2,1-2H3/t11-/m1/s1
InChIKeyZIORWFKASCUXRN-LLVKDONJSA-N
XLogP1.28
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile (CID 102889533) is 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile is C[C@@H](O)c1ccc(C#N)cc1N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is ZIORWFKASCUXRN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(19)13-5-4-12(9-16)8-14(13)18-7-3-6-17(2)15(20)10-18/h4-5,8,11,19H,3,6-7,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 102889533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).