(E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one

C30H33FN4O — CID 123905470

IUPAC(E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one
SMILESCC/C(=N\C(=C\CC(=O)N1CCN(/C2=N/C=CC=CCC2)CC1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H33FN4O/c1-2-27(25-13-15-26(31)16-14-25)33-28(24-10-6-5-7-11-24)17-18-30(36)35-22-20-34(21-23-35)29-12-8-3-4-9-19-32-29/h3-7,9-11,13-17,19H,2,8,12,18,20-23H2,1H3/b4-3?,19-9?,28-17+,32-29+,33-27+
InChIKeyASAUFCZVBRHPSV-CAAHOGBCSA-N
MW484.62 g/mol
LogP5.86
Rot. Bonds6

About (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one

(E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one (PubChem CID 123905470) has the molecular formula C30H33FN4O and a molecular weight of 484.62 g/mol. Its IUPAC name is (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one
PubChem CID123905470
Molecular FormulaC30H33FN4O
Molecular Weight484.62 g/mol
Exact Mass484.26
IUPAC Name(E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one
SMILESCC/C(=N\C(=C\CC(=O)N1CCN(/C2=N/C=CC=CCC2)CC1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H33FN4O/c1-2-27(25-13-15-26(31)16-14-25)33-28(24-10-6-5-7-11-24)17-18-30(36)35-22-20-34(21-23-35)29-12-8-3-4-9-19-32-29/h3-7,9-11,13-17,19H,2,8,12,18,20-23H2,1H3/b4-3?,19-9?,28-17+,32-29+,33-27+
InChIKeyASAUFCZVBRHPSV-CAAHOGBCSA-N
XLogP5.86
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one (CID 123905470) is (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one is CC/C(=N\C(=C\CC(=O)N1CCN(/C2=N/C=CC=CCC2)CC1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one?
The InChIKey is ASAUFCZVBRHPSV-CAAHOGBCSA-N. The full InChI is InChI=1S/C30H33FN4O/c1-2-27(25-13-15-26(31)16-14-25)33-28(24-10-6-5-7-11-24)17-18-30(36)35-22-20-34(21-23-35)29-12-8-3-4-9-19-32-29/h3-7,9-11,13-17,19H,2,8,12,18,20-23H2,1H3/b4-3?,19-9?,28-17+,32-29+,33-27+.
What are the key properties of (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one?
(E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one has a molecular weight of 484.62 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-dihydroazocin-2-yl)piperazin-1-yl]-4-[1-(4-fluorophenyl)propylideneamino]-4-phenylbut-3-en-1-one is sourced from PubChem (CID 123905470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).