10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one

C24H25NO3 — CID 59572729

IUPAC10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one
SMILESCc1cc2c(o1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1C(=O)O2
InChIInChI=1S/C24H25NO3/c1-14-11-17(24(4,5)6)12-15(2)21(14)25-19-10-8-7-9-18(19)23(26)28-20-13-16(3)27-22(20)25/h7-13H,1-6H3
InChIKeyMOJKROSEIJGIOE-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.50
Rot. Bonds1

About 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one

10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one (PubChem CID 59572729) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one.

Molecular Properties

Compound Name10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one
PubChem CID59572729
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one
SMILESCc1cc2c(o1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1C(=O)O2
InChIInChI=1S/C24H25NO3/c1-14-11-17(24(4,5)6)12-15(2)21(14)25-19-10-8-7-9-18(19)23(26)28-20-13-16(3)27-22(20)25/h7-13H,1-6H3
InChIKeyMOJKROSEIJGIOE-UHFFFAOYSA-N
XLogP6.50
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one?
The IUPAC name of 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one (CID 59572729) is 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one.
What is the SMILES notation for 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one?
The canonical SMILES for 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one is Cc1cc2c(o1)N(c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1C(=O)O2.
What is the InChIKey of 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one?
The InChIKey is MOJKROSEIJGIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-14-11-17(24(4,5)6)12-15(2)21(14)25-19-10-8-7-9-18(19)23(26)28-20-13-16(3)27-22(20)25/h7-13H,1-6H3.
What are the key properties of 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one?
10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one has a molecular weight of 375.47 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][4,1]benzoxazepin-5-one is sourced from PubChem (CID 59572729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).