5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol

C25H27FN4O2 — CID 70233545

IUPAC5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol
SMILESCC1CN(c2ccc(/C=C3\CCCN4CC(c5ccc(F)cc5)CON=C34)cc2O)C=N1
InChIInChI=1S/C25H27FN4O2/c1-17-13-30(16-27-17)23-9-4-18(12-24(23)31)11-20-3-2-10-29-14-21(15-32-28-25(20)29)19-5-7-22(26)8-6-19/h4-9,11-12,16-17,21,31H,2-3,10,13-15H2,1H3/b20-11+
InChIKeyQHTHTFYESYPAIB-RGVLZGJSSA-N
MW434.52 g/mol
LogP4.37
Rot. Bonds3

About 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol

5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol (PubChem CID 70233545) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol.

Molecular Properties

Compound Name5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol
PubChem CID70233545
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol
SMILESCC1CN(c2ccc(/C=C3\CCCN4CC(c5ccc(F)cc5)CON=C34)cc2O)C=N1
InChIInChI=1S/C25H27FN4O2/c1-17-13-30(16-27-17)23-9-4-18(12-24(23)31)11-20-3-2-10-29-14-21(15-32-28-25(20)29)19-5-7-22(26)8-6-19/h4-9,11-12,16-17,21,31H,2-3,10,13-15H2,1H3/b20-11+
InChIKeyQHTHTFYESYPAIB-RGVLZGJSSA-N
XLogP4.37
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol?
The IUPAC name of 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol (CID 70233545) is 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol.
What is the SMILES notation for 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol?
The canonical SMILES for 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol is CC1CN(c2ccc(/C=C3\CCCN4CC(c5ccc(F)cc5)CON=C34)cc2O)C=N1.
What is the InChIKey of 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol?
The InChIKey is QHTHTFYESYPAIB-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-17-13-30(16-27-17)23-9-4-18(12-24(23)31)11-20-3-2-10-29-14-21(15-32-28-25(20)29)19-5-7-22(26)8-6-19/h4-9,11-12,16-17,21,31H,2-3,10,13-15H2,1H3/b20-11+.
What are the key properties of 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol?
5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol has a molecular weight of 434.52 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[4-(4-fluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepin-10-ylidene]methyl]-2-(4-methyl-4,5-dihydroimidazol-1-yl)phenol is sourced from PubChem (CID 70233545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).