1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone

C16H19NO4 — CID 22295870

IUPAC1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone
SMILESC=C1c2c(cc(OC)c(OC)c2OC)C=CCN1C(C)=O
InChIInChI=1S/C16H19NO4/c1-10-14-12(7-6-8-17(10)11(2)18)9-13(19-3)15(20-4)16(14)21-5/h6-7,9H,1,8H2,2-5H3
InChIKeyNGXYXBCUJKRCIN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.56
Rot. Bonds3

About 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone

1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone (PubChem CID 22295870) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone
PubChem CID22295870
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone
SMILESC=C1c2c(cc(OC)c(OC)c2OC)C=CCN1C(C)=O
InChIInChI=1S/C16H19NO4/c1-10-14-12(7-6-8-17(10)11(2)18)9-13(19-3)15(20-4)16(14)21-5/h6-7,9H,1,8H2,2-5H3
InChIKeyNGXYXBCUJKRCIN-UHFFFAOYSA-N
XLogP2.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 91806232
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1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550
1-(5-bromo-4,6-dimethoxy-2,3-dihydroindol-1-yl)ethanone
CID 10614135
[(9S,10R)-9,10-dihydroxy-3,5,14,15,16-pentamethoxy-9,10-dimethyl-4-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate
CID 10254399
morpholin-4-yl-(5,6,7-trimethoxy-3,4-dihydronaphthalen-2-yl)methanone
CID 110181392
1-acetyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 34258783
[3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-phosphanylphenyl)phenyl]phosphane
CID 59989489
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392

Frequently Asked Questions

What is the IUPAC name of 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone?
The IUPAC name of 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone (CID 22295870) is 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone.
What is the SMILES notation for 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone?
The canonical SMILES for 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone is C=C1c2c(cc(OC)c(OC)c2OC)C=CCN1C(C)=O.
What is the InChIKey of 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone?
The InChIKey is NGXYXBCUJKRCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-14-12(7-6-8-17(10)11(2)18)9-13(19-3)15(20-4)16(14)21-5/h6-7,9H,1,8H2,2-5H3.
What are the key properties of 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone?
1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone has a molecular weight of 289.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8,9-trimethoxy-1-methylidene-3H-2-benzazepin-2-yl)ethanone is sourced from PubChem (CID 22295870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).