propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate

C23H20FNO3 — CID 140644732

IUPACpropyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)COc1cc(F)ccc1C2=C(C#N)C1CC1
InChIInChI=1S/C23H20FNO3/c1-2-9-27-23(26)15-5-7-18-16(10-15)13-28-21-11-17(24)6-8-19(21)22(18)20(12-25)14-3-4-14/h5-8,10-11,14H,2-4,9,13H2,1H3
InChIKeyJHXDXZQBKCBOIG-UHFFFAOYSA-N
MW377.42 g/mol
LogP5.02
Rot. Bonds4

About propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate

propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate (PubChem CID 140644732) has the molecular formula C23H20FNO3 and a molecular weight of 377.42 g/mol. Its IUPAC name is propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate.

Molecular Properties

Compound Namepropyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate
PubChem CID140644732
Molecular FormulaC23H20FNO3
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Namepropyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)COc1cc(F)ccc1C2=C(C#N)C1CC1
InChIInChI=1S/C23H20FNO3/c1-2-9-27-23(26)15-5-7-18-16(10-15)13-28-21-11-17(24)6-8-19(21)22(18)20(12-25)14-3-4-14/h5-8,10-11,14H,2-4,9,13H2,1H3
InChIKeyJHXDXZQBKCBOIG-UHFFFAOYSA-N
XLogP5.02
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate?
The IUPAC name of propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate (CID 140644732) is propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate.
What is the SMILES notation for propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate?
The canonical SMILES for propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate is CCCOC(=O)c1ccc2c(c1)COc1cc(F)ccc1C2=C(C#N)C1CC1.
What is the InChIKey of propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate?
The InChIKey is JHXDXZQBKCBOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3/c1-2-9-27-23(26)15-5-7-18-16(10-15)13-28-21-11-17(24)6-8-19(21)22(18)20(12-25)14-3-4-14/h5-8,10-11,14H,2-4,9,13H2,1H3.
What are the key properties of propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate?
propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 11-[cyano(cyclopropyl)methylidene]-3-fluoro-6H-benzo[c][1]benzoxepine-8-carboxylate is sourced from PubChem (CID 140644732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).