5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine

C13H17N — CID 90237672

IUPAC5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine
SMILESC1=CC2=C3CCCC3CCC2CC=N1
InChIInChI=1S/C13H17N/c1-2-10-4-5-11-6-8-14-9-7-13(11)12(10)3-1/h7-11H,1-6H2
InChIKeyBYBFYUSWPWUUQU-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.48
Rot. Bonds

About 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine

5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine (PubChem CID 90237672) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine.

Molecular Properties

Compound Name5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine
PubChem CID90237672
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine
SMILESC1=CC2=C3CCCC3CCC2CC=N1
InChIInChI=1S/C13H17N/c1-2-10-4-5-11-6-8-14-9-7-13(11)12(10)3-1/h7-11H,1-6H2
InChIKeyBYBFYUSWPWUUQU-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine?
The IUPAC name of 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine (CID 90237672) is 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine.
What is the SMILES notation for 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine?
The canonical SMILES for 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine is C1=CC2=C3CCCC3CCC2CC=N1.
What is the InChIKey of 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine?
The InChIKey is BYBFYUSWPWUUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-10-4-5-11-6-8-14-9-7-13(11)12(10)3-1/h7-11H,1-6H2.
What are the key properties of 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine?
5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine has a molecular weight of 187.29 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,6,7,7a,8,9,10-octahydrocyclopenta[g][3]benzazepine is sourced from PubChem (CID 90237672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).