(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C17H18BrNO — CID 6604885

IUPAC(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Br)c(O)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyXFTVOHWWEQGXLS-HNNXBMFYSA-N
MW332.24 g/mol
LogP3.77
Rot. Bonds1

About (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 6604885) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID6604885
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Br)c(O)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyXFTVOHWWEQGXLS-HNNXBMFYSA-N
XLogP3.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 6604885) is (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2cc(Br)c(O)cc2[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is XFTVOHWWEQGXLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 332.24 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 6604885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).