7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one

C12H15NO3 — CID 11401769

IUPAC7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)NCC2
InChIInChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyRXKTVGMZJMDNLF-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.92
Rot. Bonds2

About 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one

7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one (PubChem CID 11401769) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
PubChem CID11401769
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)NCC2
InChIInChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyRXKTVGMZJMDNLF-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

6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 121016424
(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
5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
CID 10752785
16,18-dimethoxy-4,8,12-triazatricyclo[13.2.2.16,10]icosa-1(17),6(20),7,9,15,18-hexaene-5,11-dione
CID 5251439
5-methoxy-2,3-dihydro-1H-indol-6-amine
CID 72710379
6-bromo-7-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 77230927
5-methoxy-6,7-dimethyl-1,3-dihydroindol-2-one
CID 22238086
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isophosphinoline 2-oxide
CID 13356972
6,7-dimethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethylidene)-3,4-dihydro-2H-isoquinoline
CID 4911292
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,5'-morpholine]-3'-one
CID 19045604
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The IUPAC name of 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one (CID 11401769) is 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one is COc1cc2c(cc1OC)CC(=O)NCC2.
What is the InChIKey of 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The InChIKey is RXKTVGMZJMDNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one?
7,8-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 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one is sourced from PubChem (CID 11401769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).