7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine

C20H31F3N2 — CID 155347329

IUPAC7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine
SMILESFC(F)(F)CCC1=NC2CCN(CCC3CCCCC3)CCC2C=C1
InChIInChI=1S/C20H31F3N2/c21-20(22,23)12-8-18-7-6-17-10-14-25(15-11-19(17)24-18)13-9-16-4-2-1-3-5-16/h6-7,16-17,19H,1-5,8-15H2
InChIKeyZHWKOYINQPFEAD-UHFFFAOYSA-N
MW356.48 g/mol
LogP5.39
Rot. Bonds5

About 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine

7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine (PubChem CID 155347329) has the molecular formula C20H31F3N2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine.

Molecular Properties

Compound Name7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine
PubChem CID155347329
Molecular FormulaC20H31F3N2
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine
SMILESFC(F)(F)CCC1=NC2CCN(CCC3CCCCC3)CCC2C=C1
InChIInChI=1S/C20H31F3N2/c21-20(22,23)12-8-18-7-6-17-10-14-25(15-11-19(17)24-18)13-9-16-4-2-1-3-5-16/h6-7,16-17,19H,1-5,8-15H2
InChIKeyZHWKOYINQPFEAD-UHFFFAOYSA-N
XLogP5.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine?
The IUPAC name of 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine (CID 155347329) is 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine.
What is the SMILES notation for 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine?
The canonical SMILES for 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine is FC(F)(F)CCC1=NC2CCN(CCC3CCCCC3)CCC2C=C1.
What is the InChIKey of 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine?
The InChIKey is ZHWKOYINQPFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2/c21-20(22,23)12-8-18-7-6-17-10-14-25(15-11-19(17)24-18)13-9-16-4-2-1-3-5-16/h6-7,16-17,19H,1-5,8-15H2.
What are the key properties of 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine?
7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine has a molecular weight of 356.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-4a,5,6,8,9,9a-hexahydropyrido[2,3-d]azepine is sourced from PubChem (CID 155347329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).