7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one

C13H21NO2 — CID 101016448

IUPAC7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCN1CC2CCC(CCO)=CC2CCC1=O
InChIInChI=1S/C13H21NO2/c1-14-9-12-3-2-10(6-7-15)8-11(12)4-5-13(14)16/h8,11-12,15H,2-7,9H2,1H3
InChIKeyRIBXZLVXJHKXCG-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.57
Rot. Bonds2

About 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one

7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (PubChem CID 101016448) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
PubChem CID101016448
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCN1CC2CCC(CCO)=CC2CCC1=O
InChIInChI=1S/C13H21NO2/c1-14-9-12-3-2-10(6-7-15)8-11(12)4-5-13(14)16/h8,11-12,15H,2-7,9H2,1H3
InChIKeyRIBXZLVXJHKXCG-UHFFFAOYSA-N
XLogP1.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 101016447
N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
CID 38030138
5-Hydroxy-1-methyl-4-(4-methylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 161405841
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 38030151
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 38030183
2-(Cyclohexen-1-yl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 63563843
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
CID 85500843
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 85500845
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 85500850
2-(Cyclohexen-1-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636462

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The IUPAC name of 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (CID 101016448) is 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The canonical SMILES for 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is CN1CC2CCC(CCO)=CC2CCC1=O.
What is the InChIKey of 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The InChIKey is RIBXZLVXJHKXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-14-9-12-3-2-10(6-7-15)8-11(12)4-5-13(14)16/h8,11-12,15H,2-7,9H2,1H3.
What are the key properties of 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 101016448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).