N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide

C22H17FN4O2 — CID 23770253

IUPACN-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C22H17FN4O2/c23-18-11-7-15(8-12-18)13-24-21(28)17-9-5-16(6-10-17)14-27-22(29)19-3-1-2-4-20(19)25-26-27/h1-12H,13-14H2,(H,24,28)
InChIKeyQYLDRBVEEVUWKL-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.91
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide

N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide (PubChem CID 23770253) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
PubChem CID23770253
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C22H17FN4O2/c23-18-11-7-15(8-12-18)13-24-21(28)17-9-5-16(6-10-17)14-27-22(29)19-3-1-2-4-20(19)25-26-27/h1-12H,13-14H2,(H,24,28)
InChIKeyQYLDRBVEEVUWKL-UHFFFAOYSA-N
XLogP2.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 22589914
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 8948581
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24516091
N-methyl-4-[[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]methyl]benzamide
CID 9323479
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
CID 103758832
2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
CID 95791852

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide (CID 23770253) is N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide is O=C(NCc1ccc(F)cc1)c1ccc(Cn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
The InChIKey is QYLDRBVEEVUWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-18-11-7-15(8-12-18)13-24-21(28)17-9-5-16(6-10-17)14-27-22(29)19-3-1-2-4-20(19)25-26-27/h1-12H,13-14H2,(H,24,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide has a molecular weight of 388.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide is sourced from PubChem (CID 23770253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).