4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C28H25N5O — CID 10182213

IUPAC4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H25N5O/c29-15-21-10-12-22(13-11-21)18-32-20-30-16-26(32)17-31-27-14-23-6-4-5-7-24(23)19-33(28(27)34)25-8-2-1-3-9-25/h1-13,16,20,27,31H,14,17-19H2/t27-/m0/s1
InChIKeyDZJIZUHWPKFMQZ-MHZLTWQESA-N
MW447.54 g/mol
LogP4.05
Rot. Bonds6

About 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10182213) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10182213
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H25N5O/c29-15-21-10-12-22(13-11-21)18-32-20-30-16-26(32)17-31-27-14-23-6-4-5-7-24(23)19-33(28(27)34)25-8-2-1-3-9-25/h1-13,16,20,27,31H,14,17-19H2/t27-/m0/s1
InChIKeyDZJIZUHWPKFMQZ-MHZLTWQESA-N
XLogP4.05
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Agi-5198
CID 56645356
1-[(2R)-2-{[(4-cyanophenyl)methyl](methyl)amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10369223
1-{2-[3-(4-Cyano-benzyl)-3H-imidazol-4-YL]-acetyl}-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 4631604
1-[(2R)-2-{[(4-cyanophenyl)methyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10207204
1-(2-{[(4-cyanophenyl)methyl][(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647732
4-{5-[(S)-2-Butyl-4-(2,3-dimethyl-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9868632
4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9952441
1-[2-(4-Cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-YL)-propionyl]-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 5288261
1-(2-{benzyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647733
1-[(2R)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647734
1-[(2S)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647735
4-[[5-[[[(4S)-2-(3-chlorophenyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 12017392

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10182213) is 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DZJIZUHWPKFMQZ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25N5O/c29-15-21-10-12-22(13-11-21)18-32-20-30-16-26(32)17-31-27-14-23-6-4-5-7-24(23)19-33(28(27)34)25-8-2-1-3-9-25/h1-13,16,20,27,31H,14,17-19H2/t27-/m0/s1.
What are the key properties of 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 447.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10182213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).