3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

C18H23NO5 — CID 11530069

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCC1OCCCO1)C=C2
InChIInChI=1S/C18H23NO5/c1-21-15-10-13-4-6-19(7-5-18-23-8-3-9-24-18)17(20)12-14(13)11-16(15)22-2/h4,6,10-11,18H,3,5,7-9,12H2,1-2H3
InChIKeyPCYJUYNAKNWNCL-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.21
Rot. Bonds5

About 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 11530069) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID11530069
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCC1OCCCO1)C=C2
InChIInChI=1S/C18H23NO5/c1-21-15-10-13-4-6-19(7-5-18-23-8-3-9-24-18)17(20)12-14(13)11-16(15)22-2/h4,6,10-11,18H,3,5,7-9,12H2,1-2H3
InChIKeyPCYJUYNAKNWNCL-UHFFFAOYSA-N
XLogP2.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide
CID 110206389
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
CID 70385548
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71315294
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 71707077
7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one
CID 71826933
3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71709298
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 13319937
7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one
CID 97488818
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 125427756

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 11530069) is 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(CCC1OCCCO1)C=C2.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is PCYJUYNAKNWNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-21-15-10-13-4-6-19(7-5-18-23-8-3-9-24-18)17(20)12-14(13)11-16(15)22-2/h4,6,10-11,18H,3,5,7-9,12H2,1-2H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 333.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 11530069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).