1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one

C18H19NO2 — CID 70982269

IUPAC1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)NC(=O)CC2
InChIInChI=1S/C18H19NO2/c1-21-15-9-7-14-8-10-18(20)19-17(16(14)12-15)11-13-5-3-2-4-6-13/h2-7,9,12,17H,8,10-11H2,1H3,(H,19,20)
InChIKeyIERSZAGETYWMQW-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.04
Rot. Bonds3

About 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one

1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one (PubChem CID 70982269) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one.

Molecular Properties

Compound Name1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one
PubChem CID70982269
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one
SMILESCOc1ccc2c(c1)C(Cc1ccccc1)NC(=O)CC2
InChIInChI=1S/C18H19NO2/c1-21-15-9-7-14-8-10-18(20)19-17(16(14)12-15)11-13-5-3-2-4-6-13/h2-7,9,12,17H,8,10-11H2,1H3,(H,19,20)
InChIKeyIERSZAGETYWMQW-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 101410052
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(1S,2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10611903
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CID 79240006
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CID 44582585
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
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CID 141386666

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one?
The IUPAC name of 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one (CID 70982269) is 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one.
What is the SMILES notation for 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one?
The canonical SMILES for 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one is COc1ccc2c(c1)C(Cc1ccccc1)NC(=O)CC2.
What is the InChIKey of 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one?
The InChIKey is IERSZAGETYWMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-21-15-9-7-14-8-10-18(20)19-17(16(14)12-15)11-13-5-3-2-4-6-13/h2-7,9,12,17H,8,10-11H2,1H3,(H,19,20).
What are the key properties of 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one?
1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one has a molecular weight of 281.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one is sourced from PubChem (CID 70982269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).