4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde

C22H16FNO — CID 88918191

IUPAC4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde
SMILESO=Cc1ccc(/C2=N/C3=C(/C=C\c4ccccc42)CCC=C3)c(F)c1
InChIInChI=1S/C22H16FNO/c23-20-13-15(14-25)9-12-19(20)22-18-7-3-1-5-16(18)10-11-17-6-2-4-8-21(17)24-22/h1,3-5,7-14H,2,6H2/b11-10-,16-10-,17-11-,22-18-,24-21-,24-22+
InChIKeyFVMQDJJJPJTQTL-WFXWGEFSSA-N
MW329.37 g/mol
LogP5.11
Rot. Bonds2

About 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde

4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde (PubChem CID 88918191) has the molecular formula C22H16FNO and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde
PubChem CID88918191
Molecular FormulaC22H16FNO
Molecular Weight329.37 g/mol
Exact Mass329.12
IUPAC Name4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde
SMILESO=Cc1ccc(/C2=N/C3=C(/C=C\c4ccccc42)CCC=C3)c(F)c1
InChIInChI=1S/C22H16FNO/c23-20-13-15(14-25)9-12-19(20)22-18-7-3-1-5-16(18)10-11-17-6-2-4-8-21(17)24-22/h1,3-5,7-14H,2,6H2/b11-10-,16-10-,17-11-,22-18-,24-21-,24-22+
InChIKeyFVMQDJJJPJTQTL-WFXWGEFSSA-N
XLogP5.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde (CID 88918191) is 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde is O=Cc1ccc(/C2=N/C3=C(/C=C\c4ccccc42)CCC=C3)c(F)c1.
What is the InChIKey of 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde?
The InChIKey is FVMQDJJJPJTQTL-WFXWGEFSSA-N. The full InChI is InChI=1S/C22H16FNO/c23-20-13-15(14-25)9-12-19(20)22-18-7-3-1-5-16(18)10-11-17-6-2-4-8-21(17)24-22/h1,3-5,7-14H,2,6H2/b11-10-,16-10-,17-11-,22-18-,24-21-,24-22+.
What are the key properties of 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde?
4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde has a molecular weight of 329.37 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11Z)-1,2-dihydrobenzo[c][1]benzazocin-6-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 88918191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).