1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid

C21H20FNO2 — CID 123727196

IUPAC1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid
SMILESCC(c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)O
InChIInChI=1S/C21H20FNO2/c1-15(23-14-6-2-3-9-20(23)21(24)25)18-7-4-5-8-19(18)16-10-12-17(22)13-11-16/h4-15H,2-3H2,1H3,(H,24,25)
InChIKeyNIAJLLPOWNGUAM-UHFFFAOYSA-N
MW337.39 g/mol
LogP5.13
Rot. Bonds4

About 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid

1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid (PubChem CID 123727196) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid
PubChem CID123727196
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid
SMILESCC(c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)O
InChIInChI=1S/C21H20FNO2/c1-15(23-14-6-2-3-9-20(23)21(24)25)18-7-4-5-8-19(18)16-10-12-17(22)13-11-16/h4-15H,2-3H2,1H3,(H,24,25)
InChIKeyNIAJLLPOWNGUAM-UHFFFAOYSA-N
XLogP5.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid (CID 123727196) is 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid is CC(c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)O.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid?
The InChIKey is NIAJLLPOWNGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-15(23-14-6-2-3-9-20(23)21(24)25)18-7-4-5-8-19(18)16-10-12-17(22)13-11-16/h4-15H,2-3H2,1H3,(H,24,25).
What are the key properties of 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid?
1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carboxylic acid is sourced from PubChem (CID 123727196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).