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

C19H19FN4O2 — CID 95791852

IUPAC2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
SMILESCC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c1-2-15(21-18(25)11-13-7-9-14(20)10-8-13)12-24-19(26)16-5-3-4-6-17(16)22-23-24/h3-10,15H,2,11-12H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyDFXBPQOJLVZVDL-HNNXBMFYSA-N
MW354.38 g/mol
LogP2.07
Rot. Bonds6

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

2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide (PubChem CID 95791852) has the molecular formula C19H19FN4O2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
PubChem CID95791852
Molecular FormulaC19H19FN4O2
Molecular Weight354.38 g/mol
Exact Mass354.15
IUPAC Name2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
SMILESCC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c1-2-15(21-18(25)11-13-7-9-14(20)10-8-13)12-24-19(26)16-5-3-4-6-17(16)22-23-24/h3-10,15H,2,11-12H2,1H3,(H,21,25)/t15-/m0/s1
InChIKeyDFXBPQOJLVZVDL-HNNXBMFYSA-N
XLogP2.07
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702106
1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702102
N-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclobutanecarboxamide
CID 16671373
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
CID 95791854
1-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]-3-(2-phenylphenyl)urea
CID 92702096
N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317808
N-(1-aminobutan-2-yl)-2-(4-fluorophenyl)acetamide
CID 63753722
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide (CID 95791852) is 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide is CC[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide?
The InChIKey is DFXBPQOJLVZVDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-15(21-18(25)11-13-7-9-14(20)10-8-13)12-24-19(26)16-5-3-4-6-17(16)22-23-24/h3-10,15H,2,11-12H2,1H3,(H,21,25)/t15-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide?
2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide has a molecular weight of 354.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide is sourced from PubChem (CID 95791852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).