1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one

C23H23NO2S — CID 23744247

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one
SMILESCCC(SCc1ccco1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H23NO2S/c1-2-22(27-16-19-10-7-15-26-19)23(25)24-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)24/h3-12,15,22H,2,13-14,16H2,1H3
InChIKeyCIWTVNUHQLRLRG-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.75
Rot. Bonds5

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one (PubChem CID 23744247) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one
PubChem CID23744247
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one
SMILESCCC(SCc1ccco1)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H23NO2S/c1-2-22(27-16-19-10-7-15-26-19)23(25)24-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)24/h3-12,15,22H,2,13-14,16H2,1H3
InChIKeyCIWTVNUHQLRLRG-UHFFFAOYSA-N
XLogP5.75
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one (CID 23744247) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one is CCC(SCc1ccco1)C(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one?
The InChIKey is CIWTVNUHQLRLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-2-22(27-16-19-10-7-15-26-19)23(25)24-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)24/h3-12,15,22H,2,13-14,16H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one has a molecular weight of 377.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one is sourced from PubChem (CID 23744247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).