(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile

C16H15N3 — CID 5325261

IUPAC(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile
SMILESN#CC[C@@H]1CC=CN(Cc2ccccc2)C=C1C#N
InChIInChI=1S/C16H15N3/c17-9-8-15-7-4-10-19(13-16(15)11-18)12-14-5-2-1-3-6-14/h1-6,10,13,15H,7-8,12H2/t15-/m0/s1
InChIKeyYWMJYOHWMSDAEO-HNNXBMFYSA-N
MW249.32 g/mol
LogP3.34
Rot. Bonds3

About (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile

(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile (PubChem CID 5325261) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile
PubChem CID5325261
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile
SMILESN#CC[C@@H]1CC=CN(Cc2ccccc2)C=C1C#N
InChIInChI=1S/C16H15N3/c17-9-8-15-7-4-10-19(13-16(15)11-18)12-14-5-2-1-3-6-14/h1-6,10,13,15H,7-8,12H2/t15-/m0/s1
InChIKeyYWMJYOHWMSDAEO-HNNXBMFYSA-N
XLogP3.34
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile
CID 15440673
1-benzyl-4-phenyl-4H-pyridine-3,5-dicarbonitrile
CID 155517875
1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile
CID 102427670
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
CID 11118591
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile
CID 101224071
2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile
CID 12883454
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895
1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile
CID 102245090
2-[(3R)-4-benzylmorpholin-3-yl]acetonitrile
CID 27281589

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile?
The IUPAC name of (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile (CID 5325261) is (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile.
What is the SMILES notation for (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile?
The canonical SMILES for (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile is N#CC[C@@H]1CC=CN(Cc2ccccc2)C=C1C#N.
What is the InChIKey of (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile?
The InChIKey is YWMJYOHWMSDAEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3/c17-9-8-15-7-4-10-19(13-16(15)11-18)12-14-5-2-1-3-6-14/h1-6,10,13,15H,7-8,12H2/t15-/m0/s1.
What are the key properties of (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile?
(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile has a molecular weight of 249.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile is sourced from PubChem (CID 5325261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).