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'}

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Related Compounds

CID 49864841
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CID 1266902
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CID 13764012
CID 13764012
CID 45932012
CID 45932012
CID 45175611
CID 45175611
CID 45245565
CID 45245565
CID 44457577
CID 44457577
CID 45228567
CID 45228567
CID 45233927
CID 45233927
CID 45240208
CID 45240208
CID 45240468
CID 45240468
CID 53522597
CID 53522597

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).