N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide

C25H24BrNO3 — CID 163868903

IUPACN-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2cc(Br)cc3c2OCC(O)CC3c2ccccc2)cc1
InChIInChI=1S/C25H24BrNO3/c1-16-7-9-17(10-8-16)11-24(29)27-23-13-19(26)12-22-21(18-5-3-2-4-6-18)14-20(28)15-30-25(22)23/h2-10,12-13,20-21,28H,11,14-15H2,1H3,(H,27,29)
InChIKeyPJBGPZHCLAUMCW-UHFFFAOYSA-N
MW466.38 g/mol
LogP5.21
Rot. Bonds4

About N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide

N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide (PubChem CID 163868903) has the molecular formula C25H24BrNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide
PubChem CID163868903
Molecular FormulaC25H24BrNO3
Molecular Weight466.38 g/mol
Exact Mass465.09
IUPAC NameN-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2cc(Br)cc3c2OCC(O)CC3c2ccccc2)cc1
InChIInChI=1S/C25H24BrNO3/c1-16-7-9-17(10-8-16)11-24(29)27-23-13-19(26)12-22-21(18-5-3-2-4-6-18)14-20(28)15-30-25(22)23/h2-10,12-13,20-21,28H,11,14-15H2,1H3,(H,27,29)
InChIKeyPJBGPZHCLAUMCW-UHFFFAOYSA-N
XLogP5.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide?
The IUPAC name of N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide (CID 163868903) is N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)Nc2cc(Br)cc3c2OCC(O)CC3c2ccccc2)cc1.
What is the InChIKey of N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide?
The InChIKey is PJBGPZHCLAUMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO3/c1-16-7-9-17(10-8-16)11-24(29)27-23-13-19(26)12-22-21(18-5-3-2-4-6-18)14-20(28)15-30-25(22)23/h2-10,12-13,20-21,28H,11,14-15H2,1H3,(H,27,29).
What are the key properties of N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide?
N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide has a molecular weight of 466.38 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 163868903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).