8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine

C22H17FN2O3 — CID 66675207

IUPAC8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCCC(=C1c2ccc(F)cc2OCc2ncccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN2O3/c1-2-17(14-5-3-6-16(11-14)25(26)27)22-18-7-4-10-24-20(18)13-28-21-12-15(23)8-9-19(21)22/h3-12H,2,13H2,1H3
InChIKeyHFZHSKXJKPFIPB-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.39
Rot. Bonds3

About 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine

8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine (PubChem CID 66675207) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
PubChem CID66675207
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCCC(=C1c2ccc(F)cc2OCc2ncccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN2O3/c1-2-17(14-5-3-6-16(11-14)25(26)27)22-18-7-4-10-24-20(18)13-28-21-12-15(23)8-9-19(21)22/h3-12H,2,13H2,1H3
InChIKeyHFZHSKXJKPFIPB-UHFFFAOYSA-N
XLogP5.39
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine (CID 66675207) is 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine is CCC(=C1c2ccc(F)cc2OCc2ncccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is HFZHSKXJKPFIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-2-17(14-5-3-6-16(11-14)25(26)27)22-18-7-4-10-24-20(18)13-28-21-12-15(23)8-9-19(21)22/h3-12H,2,13H2,1H3.
What are the key properties of 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 376.39 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-11-[1-(3-nitrophenyl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 66675207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).