N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C16H12BrFN4O2 — CID 4901846

IUPACN-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN4O2/c17-10-5-6-14(12(18)9-10)19-15(23)7-8-22-16(24)11-3-1-2-4-13(11)20-21-22/h1-6,9H,7-8H2,(H,19,23)
InChIKeyYKNWRICEZJIRHY-UHFFFAOYSA-N
MW391.20 g/mol
LogP2.72
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 4901846) has the molecular formula C16H12BrFN4O2 and a molecular weight of 391.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID4901846
Molecular FormulaC16H12BrFN4O2
Molecular Weight391.20 g/mol
Exact Mass390.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN4O2/c17-10-5-6-14(12(18)9-10)19-15(23)7-8-22-16(24)11-3-1-2-4-13(11)20-21-22/h1-6,9H,7-8H2,(H,19,23)
InChIKeyYKNWRICEZJIRHY-UHFFFAOYSA-N
XLogP2.72
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34803882
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 112831150
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
N-(4-bromo-2-fluorophenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 5077744
4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 87004588
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46649392

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 4901846) is N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is YKNWRICEZJIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O2/c17-10-5-6-14(12(18)9-10)19-15(23)7-8-22-16(24)11-3-1-2-4-13(11)20-21-22/h1-6,9H,7-8H2,(H,19,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 391.20 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 4901846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).