[(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite

C37H65F3N2O4 — CID 144516790

IUPAC[(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite
SMILESO=C(NC1CC1NC(=O)/C(F)=C\CCCCCCCCCCCCCCOF)/C(F)=C\CCCCCCCCCCCCCCO
InChIInChI=1S/C37H65F3N2O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-43)36(44)41-34-31-35(34)42-37(45)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-46-40/h27-28,34-35,43H,1-26,29-31H2,(H,41,44)(H,42,45)/b32-27+,33-28+
InChIKeyLXTVHBLHIALOMO-MOEPYEHSSA-N
MW658.93 g/mol
LogP10.10
Rot. Bonds33

About [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite

[(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite (PubChem CID 144516790) has the molecular formula C37H65F3N2O4 and a molecular weight of 658.93 g/mol. Its IUPAC name is [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite.

Molecular Properties

Compound Name[(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite
PubChem CID144516790
Molecular FormulaC37H65F3N2O4
Molecular Weight658.93 g/mol
Exact Mass658.49
IUPAC Name[(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite
SMILESO=C(NC1CC1NC(=O)/C(F)=C\CCCCCCCCCCCCCCOF)/C(F)=C\CCCCCCCCCCCCCCO
InChIInChI=1S/C37H65F3N2O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-43)36(44)41-34-31-35(34)42-37(45)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-46-40/h27-28,34-35,43H,1-26,29-31H2,(H,41,44)(H,42,45)/b32-27+,33-28+
InChIKeyLXTVHBLHIALOMO-MOEPYEHSSA-N
XLogP10.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 510.10
H-Bond Donors ≤ 53
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'}

Analyze [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite?
The IUPAC name of [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite (CID 144516790) is [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite.
What is the SMILES notation for [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite?
The canonical SMILES for [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite is O=C(NC1CC1NC(=O)/C(F)=C\CCCCCCCCCCCCCCOF)/C(F)=C\CCCCCCCCCCCCCCO.
What is the InChIKey of [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite?
The InChIKey is LXTVHBLHIALOMO-MOEPYEHSSA-N. The full InChI is InChI=1S/C37H65F3N2O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-43)36(44)41-34-31-35(34)42-37(45)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-46-40/h27-28,34-35,43H,1-26,29-31H2,(H,41,44)(H,42,45)/b32-27+,33-28+.
What are the key properties of [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite?
[(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite has a molecular weight of 658.93 g/mol, XLogP of 10.10, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite is sourced from PubChem (CID 144516790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).