2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile

C19H19FN4 — CID 19371533

IUPAC2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(=C2c3cc(F)ccc3CCn3ccnc32)CC1
InChIInChI=1S/C19H19FN4/c20-16-2-1-14-5-10-24-12-7-22-19(24)18(17(14)13-16)15-3-8-23(9-4-15)11-6-21/h1-2,7,12-13H,3-5,8-11H2
InChIKeyXNZOBIKRWZNVFF-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.00
Rot. Bonds1

About 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile

2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile (PubChem CID 19371533) has the molecular formula C19H19FN4 and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile
PubChem CID19371533
Molecular FormulaC19H19FN4
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(=C2c3cc(F)ccc3CCn3ccnc32)CC1
InChIInChI=1S/C19H19FN4/c20-16-2-1-14-5-10-24-12-7-22-19(24)18(17(14)13-16)15-3-8-23(9-4-15)11-6-21/h1-2,7,12-13H,3-5,8-11H2
InChIKeyXNZOBIKRWZNVFF-UHFFFAOYSA-N
XLogP3.00
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile (CID 19371533) is 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile is N#CCN1CCC(=C2c3cc(F)ccc3CCn3ccnc32)CC1.
What is the InChIKey of 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile?
The InChIKey is XNZOBIKRWZNVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4/c20-16-2-1-14-5-10-24-12-7-22-19(24)18(17(14)13-16)15-3-8-23(9-4-15)11-6-21/h1-2,7,12-13H,3-5,8-11H2.
What are the key properties of 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile?
2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-fluoro-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 19371533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).