(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H19NO3S — CID 70361848

IUPAC(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@H]2Cc3cc(SC)ccc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C18H19NO3S/c1-22-13-5-3-11(4-6-13)15-10-12-9-14(23-2)7-8-16(12)19-18(21)17(15)20/h3-9,15,17,20H,10H2,1-2H3,(H,19,21)/t15-,17+/m1/s1
InChIKeyXLXHJNFKHFGBNA-WBVHZDCISA-N
MW329.42 g/mol
LogP3.06
Rot. Bonds3

About (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 70361848) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID70361848
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@H]2Cc3cc(SC)ccc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C18H19NO3S/c1-22-13-5-3-11(4-6-13)15-10-12-9-14(23-2)7-8-16(12)19-18(21)17(15)20/h3-9,15,17,20H,10H2,1-2H3,(H,19,21)/t15-,17+/m1/s1
InChIKeyXLXHJNFKHFGBNA-WBVHZDCISA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 70361848) is (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc([C@H]2Cc3cc(SC)ccc3NC(=O)[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is XLXHJNFKHFGBNA-WBVHZDCISA-N. The full InChI is InChI=1S/C18H19NO3S/c1-22-13-5-3-11(4-6-13)15-10-12-9-14(23-2)7-8-16(12)19-18(21)17(15)20/h3-9,15,17,20H,10H2,1-2H3,(H,19,21)/t15-,17+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 329.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 70361848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).