2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile

C18H23N3O2 — CID 94115032

IUPAC2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H23N3O2/c19-14-15-5-1-2-7-17(15)20-8-4-9-21(11-10-20)18(22)13-16-6-3-12-23-16/h1-2,5,7,16H,3-4,6,8-13H2/t16-/m1/s1
InChIKeyKLXXQGYOKBZZQC-MRXNPFEDSA-N
MW313.40 g/mol
LogP2.17
Rot. Bonds3

About 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 94115032) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID94115032
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H23N3O2/c19-14-15-5-1-2-7-17(15)20-8-4-9-21(11-10-20)18(22)13-16-6-3-12-23-16/h1-2,5,7,16H,3-4,6,8-13H2/t16-/m1/s1
InChIKeyKLXXQGYOKBZZQC-MRXNPFEDSA-N
XLogP2.17
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 94625700
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 97128511
1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 71975296
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 71941545
2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 56813037
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119827710
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857
2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95596053
2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 51165264
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile (CID 94115032) is 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C(=O)C[C@H]2CCCO2)CC1.
What is the InChIKey of 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is KLXXQGYOKBZZQC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O2/c19-14-15-5-1-2-7-17(15)20-8-4-9-21(11-10-20)18(22)13-16-6-3-12-23-16/h1-2,5,7,16H,3-4,6,8-13H2/t16-/m1/s1.
What are the key properties of 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 94115032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).