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

C17H19NO2 — CID 102328393

IUPAC(5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
SMILESCOc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
InChIInChI=1S/C17H19NO2/c1-20-17-9-13-7-8-18-11-15(14(13)10-16(17)19)12-5-3-2-4-6-12/h2-6,9-10,15,18-19H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyKJTCMLYTSGLTBF-HNNXBMFYSA-N
MW269.34 g/mol
LogP2.68
Rot. Bonds2

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

(5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol (PubChem CID 102328393) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol.

Molecular Properties

Compound Name(5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
PubChem CID102328393
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
SMILESCOc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
InChIInChI=1S/C17H19NO2/c1-20-17-9-13-7-8-18-11-15(14(13)10-16(17)19)12-5-3-2-4-6-12/h2-6,9-10,15,18-19H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyKJTCMLYTSGLTBF-HNNXBMFYSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 118987331
(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CID 10037257
(5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride
CID 161238561
N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide
CID 12928482
5-(3-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 21450204
6-methoxy-7-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 142814527
8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 16737353
9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 20529930
4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide
CID 20572563
7,8-dimethoxy-5-phenyl-9-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 20529912
(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile
CID 159280234
4-[(4R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]-2-methylphenol
CID 7055092

Frequently Asked Questions

What is the IUPAC name of (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
The IUPAC name of (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol (CID 102328393) is (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol.
What is the SMILES notation for (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
The canonical SMILES for (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol is COc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2.
What is the InChIKey of (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
The InChIKey is KJTCMLYTSGLTBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-20-17-9-13-7-8-18-11-15(14(13)10-16(17)19)12-5-3-2-4-6-12/h2-6,9-10,15,18-19H,7-8,11H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol?
(5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol has a molecular weight of 269.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol is sourced from PubChem (CID 102328393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).