4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one

C23H28N2O — CID 20644332

IUPAC4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CCC(CN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C23H28N2O/c1-18(26)12-14-24-15-13-19(16-24)17-25-22-8-4-2-6-20(22)10-11-21-7-3-5-9-23(21)25/h2-9,19H,10-17H2,1H3
InChIKeyCFEDAMRJSNYGBM-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.22
Rot. Bonds5

About 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one

4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one (PubChem CID 20644332) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one
PubChem CID20644332
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CCC(CN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C23H28N2O/c1-18(26)12-14-24-15-13-19(16-24)17-25-22-8-4-2-6-20(22)10-11-21-7-3-5-9-23(21)25/h2-9,19H,10-17H2,1H3
InChIKeyCFEDAMRJSNYGBM-UHFFFAOYSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one with MolForge

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Related Compounds

11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid
CID 22006200
2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
CID 22998296
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 22377667
1-(2,3-dihydroindol-1-yl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110020014
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
1-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]pyrrolidine-3-carboxylic acid
CID 119904122
4-(4-ethylpiperidin-1-yl)butan-2-one
CID 20686954
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
1-(2,3-dihydroindol-1-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 55064419
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-one
CID 112571405

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one?
The IUPAC name of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one (CID 20644332) is 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one.
What is the SMILES notation for 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one?
The canonical SMILES for 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one is CC(=O)CCN1CCC(CN2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one?
The InChIKey is CFEDAMRJSNYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-18(26)12-14-24-15-13-19(16-24)17-25-22-8-4-2-6-20(22)10-11-21-7-3-5-9-23(21)25/h2-9,19H,10-17H2,1H3.
What are the key properties of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one?
4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one has a molecular weight of 348.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one is sourced from PubChem (CID 20644332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).