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

C20H19N3 — CID 15440673

IUPAC(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C=CC[C@@H]1Nc1ccccc1
InChIInChI=1S/C20H19N3/c21-14-18-16-23(15-17-8-3-1-4-9-17)13-7-12-20(18)22-19-10-5-2-6-11-19/h1-11,13,16,20,22H,12,15H2/t20-/m0/s1
InChIKeyGWACIPAJAGKOIC-FQEVSTJZSA-N
MW301.39 g/mol
LogP4.29
Rot. Bonds4

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

(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile (PubChem CID 15440673) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile
PubChem CID15440673
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C=CC[C@@H]1Nc1ccccc1
InChIInChI=1S/C20H19N3/c21-14-18-16-23(15-17-8-3-1-4-9-17)13-7-12-20(18)22-19-10-5-2-6-11-19/h1-11,13,16,20,22H,12,15H2/t20-/m0/s1
InChIKeyGWACIPAJAGKOIC-FQEVSTJZSA-N
XLogP4.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile
CID 5325261
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
dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate
CID 15891310
4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile
CID 101224071
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile
CID 162536393
(3R,4R)-4-anilino-1-benzylpyrrolidin-3-ol
CID 59394921
1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile
CID 12883454
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030
1-benzylazetidine-3-carbonitrile
CID 19814762
3-[(1-benzylpyrrolidin-3-yl)amino]pyridine-2-carbonitrile
CID 130167064

Frequently Asked Questions

What is the IUPAC name of (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile?
The IUPAC name of (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile (CID 15440673) is (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile.
What is the SMILES notation for (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile?
The canonical SMILES for (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile is N#CC1=CN(Cc2ccccc2)C=CC[C@@H]1Nc1ccccc1.
What is the InChIKey of (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile?
The InChIKey is GWACIPAJAGKOIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19N3/c21-14-18-16-23(15-17-8-3-1-4-9-17)13-7-12-20(18)22-19-10-5-2-6-11-19/h1-11,13,16,20,22H,12,15H2/t20-/m0/s1.
What are the key properties of (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile?
(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile is sourced from PubChem (CID 15440673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).