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

C17H23F3N2O — CID 58494736

IUPAC1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCOCCN1CCCc2cc3c(c(C(F)(F)F)c21)CCNCC3
InChIInChI=1S/C17H23F3N2O/c1-23-10-9-22-8-2-3-13-11-12-4-6-21-7-5-14(12)15(16(13)22)17(18,19)20/h11,21H,2-10H2,1H3
InChIKeyMRLPTIQJWVMABL-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.79
Rot. Bonds3

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

1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (PubChem CID 58494736) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
PubChem CID58494736
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESCOCCN1CCCc2cc3c(c(C(F)(F)F)c21)CCNCC3
InChIInChI=1S/C17H23F3N2O/c1-23-10-9-22-8-2-3-13-11-12-4-6-21-7-5-14(12)15(16(13)22)17(18,19)20/h11,21H,2-10H2,1H3
InChIKeyMRLPTIQJWVMABL-UHFFFAOYSA-N
XLogP2.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The IUPAC name of 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (CID 58494736) is 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.
What is the SMILES notation for 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The canonical SMILES for 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is COCCN1CCCc2cc3c(c(C(F)(F)F)c21)CCNCC3.
What is the InChIKey of 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The InChIKey is MRLPTIQJWVMABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-23-10-9-22-8-2-3-13-11-12-4-6-21-7-5-14(12)15(16(13)22)17(18,19)20/h11,21H,2-10H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine has a molecular weight of 328.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-11-(trifluoromethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is sourced from PubChem (CID 58494736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).