7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline

C13H12N2 — CID 131966646

IUPAC7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline
SMILESC1=CC2C=NC3=C(C=CN=CC3)C2C=C1
InChIInChI=1S/C13H12N2/c1-2-4-11-10(3-1)9-15-13-6-8-14-7-5-12(11)13/h1-5,7-11H,6H2
InChIKeyJHMDYOZRHZMFQY-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.67
Rot. Bonds

About 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline

7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline (PubChem CID 131966646) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline.

Molecular Properties

Compound Name7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline
PubChem CID131966646
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline
SMILESC1=CC2C=NC3=C(C=CN=CC3)C2C=C1
InChIInChI=1S/C13H12N2/c1-2-4-11-10(3-1)9-15-13-6-8-14-7-5-12(11)13/h1-5,7-11H,6H2
InChIKeyJHMDYOZRHZMFQY-UHFFFAOYSA-N
XLogP2.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline?
The IUPAC name of 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline (CID 131966646) is 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline.
What is the SMILES notation for 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline?
The canonical SMILES for 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline is C1=CC2C=NC3=C(C=CN=CC3)C2C=C1.
What is the InChIKey of 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline?
The InChIKey is JHMDYOZRHZMFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-2-4-11-10(3-1)9-15-13-6-8-14-7-5-12(11)13/h1-5,7-11H,6H2.
What are the key properties of 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline?
7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline has a molecular weight of 196.25 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a,11a-dihydro-5H-azepino[4,5-c]isoquinoline is sourced from PubChem (CID 131966646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).