1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one

C16H23NO4 — CID 106990763

IUPAC1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCOCCOCC(O)CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H23NO4/c1-20-9-10-21-12-13(18)11-17-8-4-7-16(19)14-5-2-3-6-15(14)17/h2-3,5-6,13,18H,4,7-12H2,1H3
InChIKeyRMISJROBYGGSHD-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.49
Rot. Bonds7

About 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 106990763) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID106990763
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCOCCOCC(O)CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H23NO4/c1-20-9-10-21-12-13(18)11-17-8-4-7-16(19)14-5-2-3-6-15(14)17/h2-3,5-6,13,18H,4,7-12H2,1H3
InChIKeyRMISJROBYGGSHD-UHFFFAOYSA-N
XLogP1.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 106990763) is 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one is COCCOCC(O)CN1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is RMISJROBYGGSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-9-10-21-12-13(18)11-17-8-4-7-16(19)14-5-2-3-6-15(14)17/h2-3,5-6,13,18H,4,7-12H2,1H3.
What are the key properties of 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 293.36 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 106990763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).