2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one

C14H21NO — CID 23344255

IUPAC2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one
SMILESO=C1C2CCCCC2C=C2CCCCCN12
InChIInChI=1S/C14H21NO/c16-14-13-8-4-3-6-11(13)10-12-7-2-1-5-9-15(12)14/h10-11,13H,1-9H2
InChIKeyVJMLQIGUZSBNDU-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.09
Rot. Bonds

About 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one

2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one (PubChem CID 23344255) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one.

Molecular Properties

Compound Name2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one
PubChem CID23344255
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one
SMILESO=C1C2CCCCC2C=C2CCCCCN12
InChIInChI=1S/C14H21NO/c16-14-13-8-4-3-6-11(13)10-12-7-2-1-5-9-15(12)14/h10-11,13H,1-9H2
InChIKeyVJMLQIGUZSBNDU-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one?
The IUPAC name of 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one (CID 23344255) is 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one.
What is the SMILES notation for 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one?
The canonical SMILES for 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one is O=C1C2CCCCC2C=C2CCCCCN12.
What is the InChIKey of 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one?
The InChIKey is VJMLQIGUZSBNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c16-14-13-8-4-3-6-11(13)10-12-7-2-1-5-9-15(12)14/h10-11,13H,1-9H2.
What are the key properties of 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one?
2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one has a molecular weight of 219.33 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,7,8,9,10,11,12a-decahydro-1H-azepino[1,2-b]isoquinolin-5-one is sourced from PubChem (CID 23344255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).