N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C27H27N3O2 — CID 166232149

IUPACN-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(CC(=O)N1c3ccccc3CCc3ccccc31)C2
InChIInChI=1S/C27H27N3O2/c1-19(31)28-24-10-6-9-22-17-29(16-15-23(22)24)18-27(32)30-25-11-4-2-7-20(25)13-14-21-8-3-5-12-26(21)30/h2-12H,13-18H2,1H3,(H,28,31)
InChIKeyCFOYCKUCEIFIOE-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.47
Rot. Bonds3

About N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 166232149) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID166232149
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(CC(=O)N1c3ccccc3CCc3ccccc31)C2
InChIInChI=1S/C27H27N3O2/c1-19(31)28-24-10-6-9-22-17-29(16-15-23(22)24)18-27(32)30-25-11-4-2-7-20(25)13-14-21-8-3-5-12-26(21)30/h2-12H,13-18H2,1H3,(H,28,31)
InChIKeyCFOYCKUCEIFIOE-UHFFFAOYSA-N
XLogP4.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dichlorophenyl)acetamide
CID 78903923
N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 111439571
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
2-(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenoxazin-10-ylethanone
CID 69450509
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146126036
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride
CID 44658121
N-(2-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47293347
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 166232154
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 166232149) is N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is CC(=O)Nc1cccc2c1CCN(CC(=O)N1c3ccccc3CCc3ccccc31)C2.
What is the InChIKey of N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is CFOYCKUCEIFIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-19(31)28-24-10-6-9-22-17-29(16-15-23(22)24)18-27(32)30-25-11-4-2-7-20(25)13-14-21-8-3-5-12-26(21)30/h2-12H,13-18H2,1H3,(H,28,31).
What are the key properties of N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 166232149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).