(5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

C26H26F2N4O2 — CID 46215156

IUPAC(5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
SMILESCOc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26F2N4O2/c1-17-15-31(16-29-17)24-8-5-18(13-25(24)33-2)12-20-4-3-10-32-23(9-11-34-30-26(20)32)19-6-7-21(27)22(28)14-19/h5-8,12-16,23H,3-4,9-11H2,1-2H3/b20-12+/t23-/m1/s1
InChIKeyCKKKIXYHRVRAEH-GAISBVLPSA-N
MW464.52 g/mol
LogP5.42
Rot. Bonds4

About (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

(5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 46215156) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

Compound Name(5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
PubChem CID46215156
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name(5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
SMILESCOc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26F2N4O2/c1-17-15-31(16-29-17)24-8-5-18(13-25(24)33-2)12-20-4-3-10-32-23(9-11-34-30-26(20)32)19-6-7-21(27)22(28)14-19/h5-8,12-16,23H,3-4,9-11H2,1-2H3/b20-12+/t23-/m1/s1
InChIKeyCKKKIXYHRVRAEH-GAISBVLPSA-N
XLogP5.42
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The IUPAC name of (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 46215156) is (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.
What is the SMILES notation for (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The canonical SMILES for (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The InChIKey is CKKKIXYHRVRAEH-GAISBVLPSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-17-15-31(16-29-17)24-8-5-18(13-25(24)33-2)12-20-4-3-10-32-23(9-11-34-30-26(20)32)19-6-7-21(27)22(28)14-19/h5-8,12-16,23H,3-4,9-11H2,1-2H3/b20-12+/t23-/m1/s1.
What are the key properties of (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
(5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine has a molecular weight of 464.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10E)-5-(3,4-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is sourced from PubChem (CID 46215156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).