(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H26ClNO7 — CID 169446292

IUPAC(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN1CCc2cc(Cl)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H26ClNO7/c1-25-8-7-13-9-16(24)17(10-14(13)15(11-25)12-5-3-2-4-6-12)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h2-6,9-10,15,18-21,23,26-28H,7-8,11H2,1H3,(H,29,30)/t15-,18+,19+,20-,21+,23-/m1/s1
InChIKeyZEKXWIKLPUNSND-QSVRTSQYSA-N
MW463.91 g/mol
LogP1.23
Rot. Bonds4

About (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169446292) has the molecular formula C23H26ClNO7 and a molecular weight of 463.91 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169446292
Molecular FormulaC23H26ClNO7
Molecular Weight463.91 g/mol
Exact Mass463.14
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN1CCc2cc(Cl)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H26ClNO7/c1-25-8-7-13-9-16(24)17(10-14(13)15(11-25)12-5-3-2-4-6-12)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h2-6,9-10,15,18-21,23,26-28H,7-8,11H2,1H3,(H,29,30)/t15-,18+,19+,20-,21+,23-/m1/s1
InChIKeyZEKXWIKLPUNSND-QSVRTSQYSA-N
XLogP1.23
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169446292) is (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN1CCc2cc(Cl)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZEKXWIKLPUNSND-QSVRTSQYSA-N. The full InChI is InChI=1S/C23H26ClNO7/c1-25-8-7-13-9-16(24)17(10-14(13)15(11-25)12-5-3-2-4-6-12)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h2-6,9-10,15,18-21,23,26-28H,7-8,11H2,1H3,(H,29,30)/t15-,18+,19+,20-,21+,23-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 463.91 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169446292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).