(2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one

C17H25FN2O — CID 142202286

IUPAC(2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one
SMILESC/C=C\C(\C=C\C(=O)N1CCN(CCC)CC1)=C/C=C/F
InChIInChI=1S/C17H25FN2O/c1-3-6-16(7-5-10-18)8-9-17(21)20-14-12-19(11-4-2)13-15-20/h3,5-10H,4,11-15H2,1-2H3/b6-3-,9-8+,10-5+,16-7+
InChIKeyBZCCLZRWOUOJJK-ROHGUOANSA-N
MW292.40 g/mol
LogP3.08
Rot. Bonds6

About (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one

(2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one (PubChem CID 142202286) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one
PubChem CID142202286
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name(2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one
SMILESC/C=C\C(\C=C\C(=O)N1CCN(CCC)CC1)=C/C=C/F
InChIInChI=1S/C17H25FN2O/c1-3-6-16(7-5-10-18)8-9-17(21)20-14-12-19(11-4-2)13-15-20/h3,5-10H,4,11-15H2,1-2H3/b6-3-,9-8+,10-5+,16-7+
InChIKeyBZCCLZRWOUOJJK-ROHGUOANSA-N
XLogP3.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one (CID 142202286) is (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one is C/C=C\C(\C=C\C(=O)N1CCN(CCC)CC1)=C/C=C/F.
What is the InChIKey of (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one?
The InChIKey is BZCCLZRWOUOJJK-ROHGUOANSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-3-6-16(7-5-10-18)8-9-17(21)20-14-12-19(11-4-2)13-15-20/h3,5-10H,4,11-15H2,1-2H3/b6-3-,9-8+,10-5+,16-7+.
What are the key properties of (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one?
(2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one has a molecular weight of 292.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]-1-(4-propylpiperazin-1-yl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 142202286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).