1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one

C22H33NO — CID 123616468

IUPAC1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one
SMILESCCC1=CCC2C3CC=C4N(C)C(=O)CCCC4(C)C3CCC12C
InChIInChI=1S/C22H33NO/c1-5-15-8-10-17-16-9-11-19-22(3,13-6-7-20(24)23(19)4)18(16)12-14-21(15,17)2/h8,11,16-18H,5-7,9-10,12-14H2,1-4H3
InChIKeyFREXIYKJJSCAIK-UHFFFAOYSA-N
MW327.51 g/mol
LogP5.31
Rot. Bonds1

About 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one

1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one (PubChem CID 123616468) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one.

Molecular Properties

Compound Name1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one
PubChem CID123616468
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one
SMILESCCC1=CCC2C3CC=C4N(C)C(=O)CCCC4(C)C3CCC12C
InChIInChI=1S/C22H33NO/c1-5-15-8-10-17-16-9-11-19-22(3,13-6-7-20(24)23(19)4)18(16)12-14-21(15,17)2/h8,11,16-18H,5-7,9-10,12-14H2,1-4H3
InChIKeyFREXIYKJJSCAIK-UHFFFAOYSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one?
The IUPAC name of 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one (CID 123616468) is 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one.
What is the SMILES notation for 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one?
The canonical SMILES for 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one is CCC1=CCC2C3CC=C4N(C)C(=O)CCCC4(C)C3CCC12C.
What is the InChIKey of 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one?
The InChIKey is FREXIYKJJSCAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO/c1-5-15-8-10-17-16-9-11-19-22(3,13-6-7-20(24)23(19)4)18(16)12-14-21(15,17)2/h8,11,16-18H,5-7,9-10,12-14H2,1-4H3.
What are the key properties of 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one?
1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one has a molecular weight of 327.51 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one is sourced from PubChem (CID 123616468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).