4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile

C21H22N2 — CID 58940734

IUPAC4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C21H22N2/c22-15-16-4-6-17(7-5-16)19-9-8-18-10-12-23(21-2-1-3-21)13-11-20(18)14-19/h4-9,14,21H,1-3,10-13H2
InChIKeyOAVDPWUFWQGFLT-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.18
Rot. Bonds2

About 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile

4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile (PubChem CID 58940734) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile
PubChem CID58940734
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C21H22N2/c22-15-16-4-6-17(7-5-16)19-9-8-18-10-12-23(21-2-1-3-21)13-11-20(18)14-19/h4-9,14,21H,1-3,10-13H2
InChIKeyOAVDPWUFWQGFLT-UHFFFAOYSA-N
XLogP4.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile?
The IUPAC name of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile (CID 58940734) is 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile?
The canonical SMILES for 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(c2)CCN(C2CCC2)CC3)cc1.
What is the InChIKey of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile?
The InChIKey is OAVDPWUFWQGFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c22-15-16-4-6-17(7-5-16)19-9-8-18-10-12-23(21-2-1-3-21)13-11-20(18)14-19/h4-9,14,21H,1-3,10-13H2.
What are the key properties of 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile?
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile has a molecular weight of 302.42 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile is sourced from PubChem (CID 58940734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).