6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one

C12H15NO3 — CID 121016424

IUPAC6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCOc1cc2c(c(OC)c1)CC(=O)NCC2
InChIInChI=1S/C12H15NO3/c1-15-9-5-8-3-4-13-12(14)7-10(8)11(6-9)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyAHFMHPPSHJDVNE-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.92
Rot. Bonds2

About 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one

6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one (PubChem CID 121016424) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one.

Molecular Properties

Compound Name6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
PubChem CID121016424
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCOc1cc2c(c(OC)c1)CC(=O)NCC2
InChIInChI=1S/C12H15NO3/c1-15-9-5-8-3-4-13-12(14)7-10(8)11(6-9)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyAHFMHPPSHJDVNE-UHFFFAOYSA-N
XLogP0.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 11401769
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CID 46886189
6-(2,4,6-trimethoxyphenyl)-2,3-dihydro-1H-indole
CID 116698533
6,8-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 62375762
7,8-dichloro-10-methoxy-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;oxetane
CID 171821208
ethane;6-methoxy-8-methyl-1,2,3,4-tetrahydroisoquinoline
CID 145416037
6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;ethane;propane
CID 143278523
7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 83820473
8-methoxy-5,5-dimethyl-2,3-dihydro-1H-3-benzazepin-4-one
CID 168876558
5,7-dimethoxy-3H-2-benzofuran-1-one
CID 7314397
5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 55255548
(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
CID 10692103

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The IUPAC name of 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one (CID 121016424) is 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one.
What is the SMILES notation for 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The canonical SMILES for 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one is COc1cc2c(c(OC)c1)CC(=O)NCC2.
What is the InChIKey of 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The InChIKey is AHFMHPPSHJDVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-9-5-8-3-4-13-12(14)7-10(8)11(6-9)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one has a molecular weight of 221.26 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one is sourced from PubChem (CID 121016424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).