8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one

C16H21NO2 — CID 67940832

IUPAC8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one
SMILESCOC1=C2CCC3CCC(=O)N(C)CC3=C2CC=C1
InChIInChI=1S/C16H21NO2/c1-17-10-14-11(7-9-16(17)18)6-8-13-12(14)4-3-5-15(13)19-2/h3,5,11H,4,6-10H2,1-2H3
InChIKeyMNAGIDDZYBWTEF-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.81
Rot. Bonds1

About 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one

8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one (PubChem CID 67940832) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one.

Molecular Properties

Compound Name8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one
PubChem CID67940832
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one
SMILESCOC1=C2CCC3CCC(=O)N(C)CC3=C2CC=C1
InChIInChI=1S/C16H21NO2/c1-17-10-14-11(7-9-16(17)18)6-8-13-12(14)4-3-5-15(13)19-2/h3,5,11H,4,6-10H2,1-2H3
InChIKeyMNAGIDDZYBWTEF-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
The IUPAC name of 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one (CID 67940832) is 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one.
What is the SMILES notation for 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
The canonical SMILES for 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one is COC1=C2CCC3CCC(=O)N(C)CC3=C2CC=C1.
What is the InChIKey of 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
The InChIKey is MNAGIDDZYBWTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-10-14-11(7-9-16(17)18)6-8-13-12(14)4-3-5-15(13)19-2/h3,5,11H,4,6-10H2,1-2H3.
What are the key properties of 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one is sourced from PubChem (CID 67940832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).