5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one

C16H28N2O — CID 56859443

IUPAC5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one
SMILESCN1CCC(N2CC[C@@H]3CCCC[C@H]3C2)CCC1=O
InChIInChI=1S/C16H28N2O/c1-17-10-9-15(6-7-16(17)19)18-11-8-13-4-2-3-5-14(13)12-18/h13-15H,2-12H2,1H3/t13-,14-,15?/m0/s1
InChIKeyZEKQAOFTUDLDAW-ZYOSVBKOSA-N
MW264.41 g/mol
LogP2.51
Rot. Bonds1

About 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one

5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one (PubChem CID 56859443) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one.

Molecular Properties

Compound Name5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one
PubChem CID56859443
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one
SMILESCN1CCC(N2CC[C@@H]3CCCC[C@H]3C2)CCC1=O
InChIInChI=1S/C16H28N2O/c1-17-10-9-15(6-7-16(17)19)18-11-8-13-4-2-3-5-14(13)12-18/h13-15H,2-12H2,1H3/t13-,14-,15?/m0/s1
InChIKeyZEKQAOFTUDLDAW-ZYOSVBKOSA-N
XLogP2.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one?
The IUPAC name of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one (CID 56859443) is 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one.
What is the SMILES notation for 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one?
The canonical SMILES for 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one is CN1CCC(N2CC[C@@H]3CCCC[C@H]3C2)CCC1=O.
What is the InChIKey of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one?
The InChIKey is ZEKQAOFTUDLDAW-ZYOSVBKOSA-N. The full InChI is InChI=1S/C16H28N2O/c1-17-10-9-15(6-7-16(17)19)18-11-8-13-4-2-3-5-14(13)12-18/h13-15H,2-12H2,1H3/t13-,14-,15?/m0/s1.
What are the key properties of 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one?
5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one has a molecular weight of 264.41 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-methylazepan-2-one is sourced from PubChem (CID 56859443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).