(Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one

C18H28FN3O2 — CID 177231750

IUPAC(Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one
SMILESC=C1CN(C(=O)/C=C/CNCCF)CCN1/C(=C\CCC)C(C)=O
InChIInChI=1S/C18H28FN3O2/c1-4-5-7-17(16(3)23)22-13-12-21(14-15(22)2)18(24)8-6-10-20-11-9-19/h6-8,20H,2,4-5,9-14H2,1,3H3/b8-6+,17-7-
InChIKeyLLYVRPDYJUHYHL-ASXDPRADSA-N
MW337.44 g/mol
LogP2.03
Rot. Bonds9

About (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one

(Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one (PubChem CID 177231750) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one
PubChem CID177231750
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name(Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one
SMILESC=C1CN(C(=O)/C=C/CNCCF)CCN1/C(=C\CCC)C(C)=O
InChIInChI=1S/C18H28FN3O2/c1-4-5-7-17(16(3)23)22-13-12-21(14-15(22)2)18(24)8-6-10-20-11-9-19/h6-8,20H,2,4-5,9-14H2,1,3H3/b8-6+,17-7-
InChIKeyLLYVRPDYJUHYHL-ASXDPRADSA-N
XLogP2.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one?
The IUPAC name of (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one (CID 177231750) is (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one.
What is the SMILES notation for (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one?
The canonical SMILES for (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one is C=C1CN(C(=O)/C=C/CNCCF)CCN1/C(=C\CCC)C(C)=O.
What is the InChIKey of (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one?
The InChIKey is LLYVRPDYJUHYHL-ASXDPRADSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-4-5-7-17(16(3)23)22-13-12-21(14-15(22)2)18(24)8-6-10-20-11-9-19/h6-8,20H,2,4-5,9-14H2,1,3H3/b8-6+,17-7-.
What are the key properties of (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one?
(Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one has a molecular weight of 337.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(E)-4-(2-fluoroethylamino)but-2-enoyl]-2-methylidenepiperazin-1-yl]hept-3-en-2-one is sourced from PubChem (CID 177231750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).