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

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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).