11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

C22H27FN2O — CID 58494918

IUPAC11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCOCCN1CCCc2cc3c(c(-c4cccc(F)c4)c21)CCNCC3
InChIInChI=1S/C22H27FN2O/c1-26-13-12-25-11-3-5-18-14-16-7-9-24-10-8-20(16)21(22(18)25)17-4-2-6-19(23)15-17/h2,4,6,14-15,24H,3,5,7-13H2,1H3
InChIKeyZLXUZDJZALDABF-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.58
Rot. Bonds4

About 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (PubChem CID 58494918) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.

Molecular Properties

Compound Name11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
PubChem CID58494918
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCOCCN1CCCc2cc3c(c(-c4cccc(F)c4)c21)CCNCC3
InChIInChI=1S/C22H27FN2O/c1-26-13-12-25-11-3-5-18-14-16-7-9-24-10-8-20(16)21(22(18)25)17-4-2-6-19(23)15-17/h2,4,6,14-15,24H,3,5,7-13H2,1H3
InChIKeyZLXUZDJZALDABF-UHFFFAOYSA-N
XLogP3.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The IUPAC name of 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (CID 58494918) is 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.
What is the SMILES notation for 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The canonical SMILES for 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is COCCN1CCCc2cc3c(c(-c4cccc(F)c4)c21)CCNCC3.
What is the InChIKey of 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The InChIKey is ZLXUZDJZALDABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-26-13-12-25-11-3-5-18-14-16-7-9-24-10-8-20(16)21(22(18)25)17-4-2-6-19(23)15-17/h2,4,6,14-15,24H,3,5,7-13H2,1H3.
What are the key properties of 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine has a molecular weight of 354.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluorophenyl)-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is sourced from PubChem (CID 58494918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).