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

C17H14ClFN4O2 — CID 121349764

IUPACN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-10(12-7-6-11(19)8-14(12)18)20-16(24)9-23-17(25)13-4-2-3-5-15(13)21-22-23/h2-8,10H,9H2,1H3,(H,20,24)/t10-/m0/s1
InChIKeyHDUVHDCHYOJUAN-JTQLQIEISA-N
MW360.78 g/mol
LogP2.46
Rot. Bonds4

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

N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 121349764) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID121349764
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC NameN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-10(12-7-6-11(19)8-14(12)18)20-16(24)9-23-17(25)13-4-2-3-5-15(13)21-22-23/h2-8,10H,9H2,1H3,(H,20,24)/t10-/m0/s1
InChIKeyHDUVHDCHYOJUAN-JTQLQIEISA-N
XLogP2.46
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349642
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441244
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
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879286
N-(2,6-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714538
N-(2-chloro-4-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34803882
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-(3,5-difluorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 27055170

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 121349764) is N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is HDUVHDCHYOJUAN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-10(12-7-6-11(19)8-14(12)18)20-16(24)9-23-17(25)13-4-2-3-5-15(13)21-22-23/h2-8,10H,9H2,1H3,(H,20,24)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 360.78 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 121349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).