4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile

C23H20N4O2 — CID 53251321

IUPAC4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(N4CCNCC4)cc2C3)cc1
InChIInChI=1S/C23H20N4O2/c24-14-15-1-3-16(4-2-15)21-13-18-11-17-12-19(27-9-7-25-8-10-27)5-6-20(17)26-23(28)22(18)29-21/h1-6,12-13,25H,7-11H2,(H,26,28)
InChIKeyYWYHWXBABMENQU-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.38
Rot. Bonds2

About 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile

4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile (PubChem CID 53251321) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile
PubChem CID53251321
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(N4CCNCC4)cc2C3)cc1
InChIInChI=1S/C23H20N4O2/c24-14-15-1-3-16(4-2-15)21-13-18-11-17-12-19(27-9-7-25-8-10-27)5-6-20(17)26-23(28)22(18)29-21/h1-6,12-13,25H,7-11H2,(H,26,28)
InChIKeyYWYHWXBABMENQU-UHFFFAOYSA-N
XLogP3.38
TPSA81.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile?
The IUPAC name of 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile (CID 53251321) is 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile?
The canonical SMILES for 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile is N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(N4CCNCC4)cc2C3)cc1.
What is the InChIKey of 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile?
The InChIKey is YWYHWXBABMENQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c24-14-15-1-3-16(4-2-15)21-13-18-11-17-12-19(27-9-7-25-8-10-27)5-6-20(17)26-23(28)22(18)29-21/h1-6,12-13,25H,7-11H2,(H,26,28).
What are the key properties of 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile?
4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-8-piperazin-1-yl-5,10-dihydrofuro[2,3-c][1]benzazepin-2-yl)benzonitrile is sourced from PubChem (CID 53251321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).