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

C25H22F3N3O3 — CID 46214180

IUPAC(10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
SMILESCOc1cc(/C=C2\CCCN3C2=NOCCC3c2cc(F)c(F)c(F)c2)ccc1-c1cnoc1
InChIInChI=1S/C25H22F3N3O3/c1-32-23-10-15(4-5-19(23)18-13-29-34-14-18)9-16-3-2-7-31-22(6-8-33-30-25(16)31)17-11-20(26)24(28)21(27)12-17/h4-5,9-14,22H,2-3,6-8H2,1H3/b16-9+
InChIKeyAOYQDJPXWYXZLV-CXUHLZMHSA-N
MW469.46 g/mol
LogP5.72
Rot. Bonds4

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

(10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 46214180) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

Compound Name(10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
PubChem CID46214180
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name(10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
SMILESCOc1cc(/C=C2\CCCN3C2=NOCCC3c2cc(F)c(F)c(F)c2)ccc1-c1cnoc1
InChIInChI=1S/C25H22F3N3O3/c1-32-23-10-15(4-5-19(23)18-13-29-34-14-18)9-16-3-2-7-31-22(6-8-33-30-25(16)31)17-11-20(26)24(28)21(27)12-17/h4-5,9-14,22H,2-3,6-8H2,1H3/b16-9+
InChIKeyAOYQDJPXWYXZLV-CXUHLZMHSA-N
XLogP5.72
TPSA60.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The IUPAC name of (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 46214180) is (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.
What is the SMILES notation for (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The canonical SMILES for (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is COc1cc(/C=C2\CCCN3C2=NOCCC3c2cc(F)c(F)c(F)c2)ccc1-c1cnoc1.
What is the InChIKey of (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
The InChIKey is AOYQDJPXWYXZLV-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-32-23-10-15(4-5-19(23)18-13-29-34-14-18)9-16-3-2-7-31-22(6-8-33-30-25(16)31)17-11-20(26)24(28)21(27)12-17/h4-5,9-14,22H,2-3,6-8H2,1H3/b16-9+.
What are the key properties of (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?
(10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine has a molecular weight of 469.46 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[[3-methoxy-4-(1,2-oxazol-4-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is sourced from PubChem (CID 46214180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).