4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile

C23H26N4O — CID 129058281

IUPAC4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile
SMILESCCCN(CCC)OC1=Cc2ccc(-c3ccc(C#N)cc3)cc2N=C(N)C1
InChIInChI=1S/C23H26N4O/c1-3-11-27(12-4-2)28-21-13-20-10-9-19(14-22(20)26-23(25)15-21)18-7-5-17(16-24)6-8-18/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,25,26)
InChIKeyQPQMDCPMGQMDNM-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.01
Rot. Bonds7

About 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile

4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile (PubChem CID 129058281) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile
PubChem CID129058281
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile
SMILESCCCN(CCC)OC1=Cc2ccc(-c3ccc(C#N)cc3)cc2N=C(N)C1
InChIInChI=1S/C23H26N4O/c1-3-11-27(12-4-2)28-21-13-20-10-9-19(14-22(20)26-23(25)15-21)18-7-5-17(16-24)6-8-18/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,25,26)
InChIKeyQPQMDCPMGQMDNM-UHFFFAOYSA-N
XLogP5.01
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile?
The IUPAC name of 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile (CID 129058281) is 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile.
What is the SMILES notation for 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile?
The canonical SMILES for 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile is CCCN(CCC)OC1=Cc2ccc(-c3ccc(C#N)cc3)cc2N=C(N)C1.
What is the InChIKey of 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile?
The InChIKey is QPQMDCPMGQMDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-3-11-27(12-4-2)28-21-13-20-10-9-19(14-22(20)26-23(25)15-21)18-7-5-17(16-24)6-8-18/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,25,26).
What are the key properties of 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile?
4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile has a molecular weight of 374.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(dipropylamino)oxy-3H-1-benzazepin-8-yl]benzonitrile is sourced from PubChem (CID 129058281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).