2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine

C26H28FN5O — CID 121481885

IUPAC2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine
SMILESFc1cc(/C=C/c2ccc(N3CCN(C4=NCCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIInChI=1S/C26H28FN5O/c27-24-17-22(16-23(18-24)19-30-10-9-28-20-30)3-2-21-4-6-25(7-5-21)31-11-13-32(14-12-31)26-29-8-1-15-33-26/h2-7,9-10,16-18,20H,1,8,11-15,19H2/b3-2+
InChIKeyWCFGUNSMMYRPDE-NSCUHMNNSA-N
MW445.54 g/mol
LogP4.14
Rot. Bonds5

About 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine

2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine (PubChem CID 121481885) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine
PubChem CID121481885
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine
SMILESFc1cc(/C=C/c2ccc(N3CCN(C4=NCCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIInChI=1S/C26H28FN5O/c27-24-17-22(16-23(18-24)19-30-10-9-28-20-30)3-2-21-4-6-25(7-5-21)31-11-13-32(14-12-31)26-29-8-1-15-33-26/h2-7,9-10,16-18,20H,1,8,11-15,19H2/b3-2+
InChIKeyWCFGUNSMMYRPDE-NSCUHMNNSA-N
XLogP4.14
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine 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 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine (CID 121481885) is 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine is Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCCO4)CC3)cc2)cc(Cn2ccnc2)c1.
What is the InChIKey of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is WCFGUNSMMYRPDE-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H28FN5O/c27-24-17-22(16-23(18-24)19-30-10-9-28-20-30)3-2-21-4-6-25(7-5-21)31-11-13-32(14-12-31)26-29-8-1-15-33-26/h2-7,9-10,16-18,20H,1,8,11-15,19H2/b3-2+.
What are the key properties of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine?
2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 445.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 121481885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).