3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine

C18H27N — CID 10445204

IUPAC3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
SMILESCCC1CC(c2ccccc2)C2CCCCCN2C1
InChIInChI=1S/C18H27N/c1-2-15-13-17(16-9-5-3-6-10-16)18-11-7-4-8-12-19(18)14-15/h3,5-6,9-10,15,17-18H,2,4,7-8,11-14H2,1H3
InChIKeySCLZBYHZXLEMLM-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.44
Rot. Bonds2

About 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine

3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (PubChem CID 10445204) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
PubChem CID10445204
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
SMILESCCC1CC(c2ccccc2)C2CCCCCN2C1
InChIInChI=1S/C18H27N/c1-2-15-13-17(16-9-5-3-6-10-16)18-11-7-4-8-12-19(18)14-15/h3,5-6,9-10,15,17-18H,2,4,7-8,11-14H2,1H3
InChIKeySCLZBYHZXLEMLM-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The IUPAC name of 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (CID 10445204) is 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.
What is the SMILES notation for 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The canonical SMILES for 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is CCC1CC(c2ccccc2)C2CCCCCN2C1.
What is the InChIKey of 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
The InChIKey is SCLZBYHZXLEMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-2-15-13-17(16-9-5-3-6-10-16)18-11-7-4-8-12-19(18)14-15/h3,5-6,9-10,15,17-18H,2,4,7-8,11-14H2,1H3.
What are the key properties of 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?
3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine has a molecular weight of 257.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is sourced from PubChem (CID 10445204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).