2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine

C15H23N — CID 174428524

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine
SMILESC1=CC=CNC=C1.C1CCC2CCCC2C1
InChIInChI=1S/C9H16.C6H7N/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-7-5-3-1/h8-9H,1-7H2;1-7H
InChIKeyYPJUNYYNMLFHDM-UHFFFAOYSA-N
MW217.36 g/mol
LogP4.15
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine (PubChem CID 174428524) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine
PubChem CID174428524
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine
SMILESC1=CC=CNC=C1.C1CCC2CCCC2C1
InChIInChI=1S/C9H16.C6H7N/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-7-5-3-1/h8-9H,1-7H2;1-7H
InChIKeyYPJUNYYNMLFHDM-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine (CID 174428524) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine is C1=CC=CNC=C1.C1CCC2CCCC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine?
The InChIKey is YPJUNYYNMLFHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C6H7N/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-7-5-3-1/h8-9H,1-7H2;1-7H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine?
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine has a molecular weight of 217.36 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-azepine is sourced from PubChem (CID 174428524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).