2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine

C26H25N — CID 174645588

IUPAC2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
SMILESCCC1CC=c2c(ccc3c2=CCc2ccccc2-3)C1C1=CC=CC=CN1
InChIInChI=1S/C26H25N/c1-2-18-11-13-23-22-14-12-19-8-5-6-9-20(19)21(22)15-16-24(23)26(18)25-10-4-3-7-17-27-25/h3-10,13-18,26-27H,2,11-12H2,1H3
InChIKeyKPJHFEJJPWEJGM-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.54
Rot. Bonds2

About 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine

2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine (PubChem CID 174645588) has the molecular formula C26H25N and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine.

Molecular Properties

Compound Name2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
PubChem CID174645588
Molecular FormulaC26H25N
Molecular Weight351.49 g/mol
Exact Mass351.20
IUPAC Name2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
SMILESCCC1CC=c2c(ccc3c2=CCc2ccccc2-3)C1C1=CC=CC=CN1
InChIInChI=1S/C26H25N/c1-2-18-11-13-23-22-14-12-19-8-5-6-9-20(19)21(22)15-16-24(23)26(18)25-10-4-3-7-17-27-25/h3-10,13-18,26-27H,2,11-12H2,1H3
InChIKeyKPJHFEJJPWEJGM-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
The IUPAC name of 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine (CID 174645588) is 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine.
What is the SMILES notation for 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
The canonical SMILES for 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine is CCC1CC=c2c(ccc3c2=CCc2ccccc2-3)C1C1=CC=CC=CN1.
What is the InChIKey of 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
The InChIKey is KPJHFEJJPWEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N/c1-2-18-11-13-23-22-14-12-19-8-5-6-9-20(19)21(22)15-16-24(23)26(18)25-10-4-3-7-17-27-25/h3-10,13-18,26-27H,2,11-12H2,1H3.
What are the key properties of 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine?
2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine has a molecular weight of 351.49 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine is sourced from PubChem (CID 174645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).