4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde

C20H14FNO2 — CID 122463915

IUPAC4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(C2Nc3ccccc3Oc3ccccc32)c(F)c1
InChIInChI=1S/C20H14FNO2/c21-16-11-13(12-23)9-10-14(16)20-15-5-1-3-7-18(15)24-19-8-4-2-6-17(19)22-20/h1-12,20,22H
InChIKeyLJMYOTYYZBZRKG-UHFFFAOYSA-N
MW319.34 g/mol
LogP4.95
Rot. Bonds2

About 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde

4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde (PubChem CID 122463915) has the molecular formula C20H14FNO2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde
PubChem CID122463915
Molecular FormulaC20H14FNO2
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(C2Nc3ccccc3Oc3ccccc32)c(F)c1
InChIInChI=1S/C20H14FNO2/c21-16-11-13(12-23)9-10-14(16)20-15-5-1-3-7-18(15)24-19-8-4-2-6-17(19)22-20/h1-12,20,22H
InChIKeyLJMYOTYYZBZRKG-UHFFFAOYSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde?
The IUPAC name of 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde (CID 122463915) is 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde.
What is the SMILES notation for 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde?
The canonical SMILES for 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde is O=Cc1ccc(C2Nc3ccccc3Oc3ccccc32)c(F)c1.
What is the InChIKey of 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde?
The InChIKey is LJMYOTYYZBZRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO2/c21-16-11-13(12-23)9-10-14(16)20-15-5-1-3-7-18(15)24-19-8-4-2-6-17(19)22-20/h1-12,20,22H.
What are the key properties of 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde?
4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde has a molecular weight of 319.34 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydrobenzo[b][1,4]benzoxazepin-6-yl)-3-fluorobenzaldehyde is sourced from PubChem (CID 122463915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).