2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C14H19NO2 — CID 134497681

IUPAC2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)CCC1CC(=O)Nc2ccccc2O1
InChIInChI=1S/C14H19NO2/c1-10(2)7-8-11-9-14(16)15-12-5-3-4-6-13(12)17-11/h3-6,10-11H,7-9H2,1-2H3,(H,15,16)
InChIKeyIXEFBPIRDMJCCD-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.21
Rot. Bonds3

About 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 134497681) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID134497681
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)CCC1CC(=O)Nc2ccccc2O1
InChIInChI=1S/C14H19NO2/c1-10(2)7-8-11-9-14(16)15-12-5-3-4-6-13(12)17-11/h3-6,10-11H,7-9H2,1-2H3,(H,15,16)
InChIKeyIXEFBPIRDMJCCD-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 134497681) is 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC(C)CCC1CC(=O)Nc2ccccc2O1.
What is the InChIKey of 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is IXEFBPIRDMJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)7-8-11-9-14(16)15-12-5-3-4-6-13(12)17-11/h3-6,10-11H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 233.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 134497681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).