1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone

C23H21NO2 — CID 744395

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C23H21NO2/c1-26-20-14-10-17(11-15-20)16-23(25)24-21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)24/h2-11,14-15H,12-13,16H2,1H3
InChIKeyNCNKHXMZFKCUKQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.70
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone (PubChem CID 744395) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
PubChem CID744395
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C23H21NO2/c1-26-20-14-10-17(11-15-20)16-23(25)24-21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)24/h2-11,14-15H,12-13,16H2,1H3
InChIKeyNCNKHXMZFKCUKQ-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074
1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone
CID 66507362
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 110370754
1-[2-(4-methoxyphenyl)acetyl]-2,3-dihydroquinolin-4-one
CID 110424740
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 46531241
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46642495
2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 8910906
3-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947050
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23744221
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4881991

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone (CID 744395) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone?
The InChIKey is NCNKHXMZFKCUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-26-20-14-10-17(11-15-20)16-23(25)24-21-8-4-2-6-18(21)12-13-19-7-3-5-9-22(19)24/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone has a molecular weight of 343.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 744395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).