3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide

C18H16F3N3O3 — CID 55386609

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
SMILESO=C(CCN1C(=O)COc2ccccc21)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)12-5-1-2-6-13(12)22-23-16(25)9-10-24-14-7-3-4-8-15(14)27-11-17(24)26/h1-8,22H,9-11H2,(H,23,25)
InChIKeyXLQLEWHTTWLGIP-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.96
Rot. Bonds5

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide

3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide (PubChem CID 55386609) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
PubChem CID55386609
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
SMILESO=C(CCN1C(=O)COc2ccccc21)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)12-5-1-2-6-13(12)22-23-16(25)9-10-24-14-7-3-4-8-15(14)27-11-17(24)26/h1-8,22H,9-11H2,(H,23,25)
InChIKeyXLQLEWHTTWLGIP-UHFFFAOYSA-N
XLogP2.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
CID 55450565
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylphenyl)propanamide
CID 17488541
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 20887616
1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
CID 24644106
N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119571445
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]quinoline-2-carbohydrazide
CID 35069219
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 23409757

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide (CID 55386609) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide is O=C(CCN1C(=O)COc2ccccc21)NNc1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide?
The InChIKey is XLQLEWHTTWLGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)12-5-1-2-6-13(12)22-23-16(25)9-10-24-14-7-3-4-8-15(14)27-11-17(24)26/h1-8,22H,9-11H2,(H,23,25).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide has a molecular weight of 379.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide is sourced from PubChem (CID 55386609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).