3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol

C26H24N2O3S — CID 78110887

IUPAC3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2CC(O)C1Cc1ccccc1
InChIInChI=1S/C26H24N2O3S/c29-24-17-21-10-4-5-11-22(21)18-28(23(24)16-19-8-2-1-3-9-19)32(30,31)25-14-6-12-20-13-7-15-27-26(20)25/h1-15,23-24,29H,16-18H2
InChIKeyLPLBQCDUMHJTFB-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.95
Rot. Bonds4

About 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol

3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol (PubChem CID 78110887) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol.

Molecular Properties

Compound Name3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol
PubChem CID78110887
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2CC(O)C1Cc1ccccc1
InChIInChI=1S/C26H24N2O3S/c29-24-17-21-10-4-5-11-22(21)18-28(23(24)16-19-8-2-1-3-9-19)32(30,31)25-14-6-12-20-13-7-15-27-26(20)25/h1-15,23-24,29H,16-18H2
InChIKeyLPLBQCDUMHJTFB-UHFFFAOYSA-N
XLogP3.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol?
The IUPAC name of 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol (CID 78110887) is 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol.
What is the SMILES notation for 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol?
The canonical SMILES for 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol is O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2CC(O)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol?
The InChIKey is LPLBQCDUMHJTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c29-24-17-21-10-4-5-11-22(21)18-28(23(24)16-19-8-2-1-3-9-19)32(30,31)25-14-6-12-20-13-7-15-27-26(20)25/h1-15,23-24,29H,16-18H2.
What are the key properties of 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol?
3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol has a molecular weight of 444.56 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-quinolin-8-ylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-4-ol is sourced from PubChem (CID 78110887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).