N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C18H17BrN4O2 — CID 7529253

IUPACN-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O2/c1-2-15(12-7-9-13(19)10-8-12)20-17(24)11-23-18(25)14-5-3-4-6-16(14)21-22-23/h3-10,15H,2,11H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyFJZDFHOEIJUJPS-HNNXBMFYSA-N
MW401.26 g/mol
LogP2.82
Rot. Bonds5

About N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 7529253) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID7529253
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC NameN-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O2/c1-2-15(12-7-9-13(19)10-8-12)20-17(24)11-23-18(25)14-5-3-4-6-16(14)21-22-23/h3-10,15H,2,11H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyFJZDFHOEIJUJPS-HNNXBMFYSA-N
XLogP2.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 121349742
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-pyridin-2-ylpropyl]acetamide
CID 95228796
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[1-(4-bromophenyl)propyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55414888
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254
N-(4-butan-2-ylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78766557
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 7529253) is N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is FJZDFHOEIJUJPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-2-15(12-7-9-13(19)10-8-12)20-17(24)11-23-18(25)14-5-3-4-6-16(14)21-22-23/h3-10,15H,2,11H2,1H3,(H,20,24)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 401.26 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 7529253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).