11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile

C20H19N3 — CID 12909387

IUPAC11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile
SMILESCN1CCC(=C2c3cc(C#N)ccc3C=Cn3cccc32)CC1
InChIInChI=1S/C20H19N3/c1-22-10-6-17(7-11-22)20-18-13-15(14-21)4-5-16(18)8-12-23-9-2-3-19(20)23/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyHVUHGANPHHJBTO-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.83
Rot. Bonds

About 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile

11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile (PubChem CID 12909387) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile
PubChem CID12909387
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile
SMILESCN1CCC(=C2c3cc(C#N)ccc3C=Cn3cccc32)CC1
InChIInChI=1S/C20H19N3/c1-22-10-6-17(7-11-22)20-18-13-15(14-21)4-5-16(18)8-12-23-9-2-3-19(20)23/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyHVUHGANPHHJBTO-UHFFFAOYSA-N
XLogP3.83
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile?
The IUPAC name of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile (CID 12909387) is 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile.
What is the SMILES notation for 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile?
The canonical SMILES for 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile is CN1CCC(=C2c3cc(C#N)ccc3C=Cn3cccc32)CC1.
What is the InChIKey of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile?
The InChIKey is HVUHGANPHHJBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-22-10-6-17(7-11-22)20-18-13-15(14-21)4-5-16(18)8-12-23-9-2-3-19(20)23/h2-5,8-9,12-13H,6-7,10-11H2,1H3.
What are the key properties of 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile?
11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile is sourced from PubChem (CID 12909387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).