4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one

C21H21NO — CID 58983149

IUPAC4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one
SMILESCC(C)(C)C1=CC(=O)c2ccccc2C/N=C\1c1ccccc1
InChIInChI=1S/C21H21NO/c1-21(2,3)18-13-19(23)17-12-8-7-11-16(17)14-22-20(18)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b18-13?,22-20-
InChIKeyJJICMEKLJKHEHU-ORPPWGPDSA-N
MW303.40 g/mol
LogP4.84
Rot. Bonds1

About 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one

4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one (PubChem CID 58983149) has the molecular formula C21H21NO and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one.

Molecular Properties

Compound Name4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one
PubChem CID58983149
Molecular FormulaC21H21NO
Molecular Weight303.40 g/mol
Exact Mass303.16
IUPAC Name4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one
SMILESCC(C)(C)C1=CC(=O)c2ccccc2C/N=C\1c1ccccc1
InChIInChI=1S/C21H21NO/c1-21(2,3)18-13-19(23)17-12-8-7-11-16(17)14-22-20(18)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b18-13?,22-20-
InChIKeyJJICMEKLJKHEHU-ORPPWGPDSA-N
XLogP4.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one?
The IUPAC name of 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one (CID 58983149) is 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one.
What is the SMILES notation for 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one?
The canonical SMILES for 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one is CC(C)(C)C1=CC(=O)c2ccccc2C/N=C\1c1ccccc1.
What is the InChIKey of 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one?
The InChIKey is JJICMEKLJKHEHU-ORPPWGPDSA-N. The full InChI is InChI=1S/C21H21NO/c1-21(2,3)18-13-19(23)17-12-8-7-11-16(17)14-22-20(18)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b18-13?,22-20-.
What are the key properties of 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one?
4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one has a molecular weight of 303.40 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one is sourced from PubChem (CID 58983149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).