5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one

C16H16N2O2 — CID 165380460

IUPAC5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESCC(C)c1ccc2c(c1)Oc1ccccc1N(N)C2=O
InChIInChI=1S/C16H16N2O2/c1-10(2)11-7-8-12-15(9-11)20-14-6-4-3-5-13(14)18(17)16(12)19/h3-10H,17H2,1-2H3
InChIKeyVCXSVZLFRVAQSG-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.44
Rot. Bonds1

About 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one

5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 165380460) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID165380460
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESCC(C)c1ccc2c(c1)Oc1ccccc1N(N)C2=O
InChIInChI=1S/C16H16N2O2/c1-10(2)11-7-8-12-15(9-11)20-14-6-4-3-5-13(14)18(17)16(12)19/h3-10H,17H2,1-2H3
InChIKeyVCXSVZLFRVAQSG-UHFFFAOYSA-N
XLogP3.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one (CID 165380460) is 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one is CC(C)c1ccc2c(c1)Oc1ccccc1N(N)C2=O.
What is the InChIKey of 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is VCXSVZLFRVAQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10(2)11-7-8-12-15(9-11)20-14-6-4-3-5-13(14)18(17)16(12)19/h3-10H,17H2,1-2H3.
What are the key properties of 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one?
5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 268.32 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-9-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 165380460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).