7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine

C21H32F2N2 — CID 155347322

IUPAC7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESFCC(F)CCc1ccc2c(n1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C21H32F2N2/c22-16-19(23)7-9-20-8-6-18-11-14-25(15-12-21(18)24-20)13-10-17-4-2-1-3-5-17/h6,8,17,19H,1-5,7,9-16H2
InChIKeyRODZYSAVUPEMGL-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.69
Rot. Bonds7

About 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine

7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine (PubChem CID 155347322) has the molecular formula C21H32F2N2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine.

Molecular Properties

Compound Name7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
PubChem CID155347322
Molecular FormulaC21H32F2N2
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
SMILESFCC(F)CCc1ccc2c(n1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C21H32F2N2/c22-16-19(23)7-9-20-8-6-18-11-14-25(15-12-21(18)24-20)13-10-17-4-2-1-3-5-17/h6,8,17,19H,1-5,7,9-16H2
InChIKeyRODZYSAVUPEMGL-UHFFFAOYSA-N
XLogP4.69
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.69
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-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The IUPAC name of 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine (CID 155347322) is 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine.
What is the SMILES notation for 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The canonical SMILES for 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine is FCC(F)CCc1ccc2c(n1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
The InChIKey is RODZYSAVUPEMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N2/c22-16-19(23)7-9-20-8-6-18-11-14-25(15-12-21(18)24-20)13-10-17-4-2-1-3-5-17/h6,8,17,19H,1-5,7,9-16H2.
What are the key properties of 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine?
7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine has a molecular weight of 350.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexylethyl)-2-(3,4-difluorobutyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine is sourced from PubChem (CID 155347322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).