(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C17H15BrN4O2 — CID 7618525

IUPAC(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1Br)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H15BrN4O2/c1-2-15(16(23)19-14-10-6-4-8-12(14)18)22-17(24)11-7-3-5-9-13(11)20-21-22/h3-10,15H,2H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyOTBJOORKNSCXQG-HNNXBMFYSA-N
MW387.24 g/mol
LogP3.14
Rot. Bonds4

About (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 7618525) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID7618525
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1Br)n1nnc2ccccc2c1=O
InChIInChI=1S/C17H15BrN4O2/c1-2-15(16(23)19-14-10-6-4-8-12(14)18)22-17(24)11-7-3-5-9-13(11)20-21-22/h3-10,15H,2H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyOTBJOORKNSCXQG-HNNXBMFYSA-N
XLogP3.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 4906707
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
N-(2,4-difluorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4907359
(2S)-N-(3-chlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 7596226
N-(2-bromophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4907704
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4892290
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712571
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907590
4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 4970961
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 7618525) is (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CC[C@@H](C(=O)Nc1ccccc1Br)n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is OTBJOORKNSCXQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-2-15(16(23)19-14-10-6-4-8-12(14)18)22-17(24)11-7-3-5-9-13(11)20-21-22/h3-10,15H,2H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 387.24 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 7618525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).