(3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one

C21H26FN5O — CID 89331642

IUPAC(3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one
SMILESC=C/C=C(\C=C/N)C(/C(=C)C(=O)N1CCNCC1)=C(/NN)c1ccc(F)cc1
InChIInChI=1S/C21H26FN5O/c1-3-4-16(9-10-23)19(15(2)21(28)27-13-11-25-12-14-27)20(26-24)17-5-7-18(22)8-6-17/h3-10,25-26H,1-2,11-14,23-24H2/b10-9-,16-4+,20-19+
InChIKeyFPPWOZTXVURTQD-KFONYAPJSA-N
MW383.47 g/mol
LogP1.57
Rot. Bonds7

About (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one

(3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one (PubChem CID 89331642) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one.

Molecular Properties

Compound Name(3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one
PubChem CID89331642
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name(3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one
SMILESC=C/C=C(\C=C/N)C(/C(=C)C(=O)N1CCNCC1)=C(/NN)c1ccc(F)cc1
InChIInChI=1S/C21H26FN5O/c1-3-4-16(9-10-23)19(15(2)21(28)27-13-11-25-12-14-27)20(26-24)17-5-7-18(22)8-6-17/h3-10,25-26H,1-2,11-14,23-24H2/b10-9-,16-4+,20-19+
InChIKeyFPPWOZTXVURTQD-KFONYAPJSA-N
XLogP1.57
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one?
The IUPAC name of (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one (CID 89331642) is (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one.
What is the SMILES notation for (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one?
The canonical SMILES for (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one is C=C/C=C(\C=C/N)C(/C(=C)C(=O)N1CCNCC1)=C(/NN)c1ccc(F)cc1.
What is the InChIKey of (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one?
The InChIKey is FPPWOZTXVURTQD-KFONYAPJSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-3-4-16(9-10-23)19(15(2)21(28)27-13-11-25-12-14-27)20(26-24)17-5-7-18(22)8-6-17/h3-10,25-26H,1-2,11-14,23-24H2/b10-9-,16-4+,20-19+.
What are the key properties of (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one?
(3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one has a molecular weight of 383.47 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-4-[(Z)-2-aminoethenyl]-3-[(4-fluorophenyl)-hydrazinylmethylidene]-2-methylidene-1-piperazin-1-ylhepta-4,6-dien-1-one is sourced from PubChem (CID 89331642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).