4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile

C23H18N2O — CID 25179154

IUPAC4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile
SMILESCc1cc(C(=O)N2CCc3ccccc3-c3ccccc32)ccc1C#N
InChIInChI=1S/C23H18N2O/c1-16-14-18(10-11-19(16)15-24)23(26)25-13-12-17-6-2-3-7-20(17)21-8-4-5-9-22(21)25/h2-11,14H,12-13H2,1H3
InChIKeyYOCHCKDAZYPQBD-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.74
Rot. Bonds1

About 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile

4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile (PubChem CID 25179154) has the molecular formula C23H18N2O and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile
PubChem CID25179154
Molecular FormulaC23H18N2O
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile
SMILESCc1cc(C(=O)N2CCc3ccccc3-c3ccccc32)ccc1C#N
InChIInChI=1S/C23H18N2O/c1-16-14-18(10-11-19(16)15-24)23(26)25-13-12-17-6-2-3-7-20(17)21-8-4-5-9-22(21)25/h2-11,14H,12-13H2,1H3
InChIKeyYOCHCKDAZYPQBD-UHFFFAOYSA-N
XLogP4.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
(4-amino-3-methylphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16794713
2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile
CID 21083240
2,3-dihydroindol-1-yl-(3-fluoro-4-methylphenyl)methanone
CID 17476941
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
2,3-dihydroindol-1-yl-(3,5-dimethoxyphenyl)methanone
CID 687165
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867
2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
CID 90350317
1-(3-bromo-4-fluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 107951278
(3-chloro-4-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 806851

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile?
The IUPAC name of 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile (CID 25179154) is 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile?
The canonical SMILES for 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile is Cc1cc(C(=O)N2CCc3ccccc3-c3ccccc32)ccc1C#N.
What is the InChIKey of 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile?
The InChIKey is YOCHCKDAZYPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O/c1-16-14-18(10-11-19(16)15-24)23(26)25-13-12-17-6-2-3-7-20(17)21-8-4-5-9-22(21)25/h2-11,14H,12-13H2,1H3.
What are the key properties of 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile?
4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile has a molecular weight of 338.41 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile is sourced from PubChem (CID 25179154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).