(E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine

C21H23FN4 — CID 142116658

IUPAC(E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine
SMILES[H]/N=C(C(/C1=CCC=NC=C1)=C(/C=C/CN)CNC=C)\c1ccc(F)cc1
InChIInChI=1S/C21H23FN4/c1-2-25-15-18(5-3-12-23)20(16-6-4-13-26-14-11-16)21(24)17-7-9-19(22)10-8-17/h2-3,5-11,13-14,24-25H,1,4,12,15,23H2/b5-3+,20-18-,24-21+
InChIKeyLIDBOAFDURVNNZ-VOCNXYQTSA-N
MW350.44 g/mol
LogP3.65
Rot. Bonds8

About (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine

(E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine (PubChem CID 142116658) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine.

Molecular Properties

Compound Name(E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine
PubChem CID142116658
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name(E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine
SMILES[H]/N=C(C(/C1=CCC=NC=C1)=C(/C=C/CN)CNC=C)\c1ccc(F)cc1
InChIInChI=1S/C21H23FN4/c1-2-25-15-18(5-3-12-23)20(16-6-4-13-26-14-11-16)21(24)17-7-9-19(22)10-8-17/h2-3,5-11,13-14,24-25H,1,4,12,15,23H2/b5-3+,20-18-,24-21+
InChIKeyLIDBOAFDURVNNZ-VOCNXYQTSA-N
XLogP3.65
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine?
The IUPAC name of (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine (CID 142116658) is (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine.
What is the SMILES notation for (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine?
The canonical SMILES for (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine is [H]/N=C(C(/C1=CCC=NC=C1)=C(/C=C/CN)CNC=C)\c1ccc(F)cc1.
What is the InChIKey of (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine?
The InChIKey is LIDBOAFDURVNNZ-VOCNXYQTSA-N. The full InChI is InChI=1S/C21H23FN4/c1-2-25-15-18(5-3-12-23)20(16-6-4-13-26-14-11-16)21(24)17-7-9-19(22)10-8-17/h2-3,5-11,13-14,24-25H,1,4,12,15,23H2/b5-3+,20-18-,24-21+.
What are the key properties of (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine?
(E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine has a molecular weight of 350.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-[1-(3H-azepin-5-yl)-2-(4-fluorophenyl)-2-iminoethylidene]-N'-ethenylpent-2-ene-1,5-diamine is sourced from PubChem (CID 142116658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).