N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide

C21H13F3N2O3 — CID 25189531

IUPACN-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide
SMILESO=C(NO)c1ccc(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)14-9-10-18-16(11-14)25-19(15-3-1-2-4-17(15)29-18)12-5-7-13(8-6-12)20(27)26-28/h1-11,28H,(H,26,27)
InChIKeyBBIUAWFKPKYTCX-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.10
Rot. Bonds2

About N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide

N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide (PubChem CID 25189531) has the molecular formula C21H13F3N2O3 and a molecular weight of 398.34 g/mol. Its IUPAC name is N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide
PubChem CID25189531
Molecular FormulaC21H13F3N2O3
Molecular Weight398.34 g/mol
Exact Mass398.09
IUPAC NameN-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide
SMILESO=C(NO)c1ccc(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H13F3N2O3/c22-21(23,24)14-9-10-18-16(11-14)25-19(15-3-1-2-4-17(15)29-18)12-5-7-13(8-6-12)20(27)26-28/h1-11,28H,(H,26,27)
InChIKeyBBIUAWFKPKYTCX-UHFFFAOYSA-N
XLogP5.10
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide?
The IUPAC name of N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide (CID 25189531) is N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide.
What is the SMILES notation for N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide?
The canonical SMILES for N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide is O=C(NO)c1ccc(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)cc1.
What is the InChIKey of N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide?
The InChIKey is BBIUAWFKPKYTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3/c22-21(23,24)14-9-10-18-16(11-14)25-19(15-3-1-2-4-17(15)29-18)12-5-7-13(8-6-12)20(27)26-28/h1-11,28H,(H,26,27).
What are the key properties of N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide?
N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide has a molecular weight of 398.34 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide is sourced from PubChem (CID 25189531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).