(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C17H14FN3O3 — CID 38860250

IUPAC(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)OCc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3/c18-13-7-5-12(6-8-13)11-24-16(22)9-10-21-17(23)14-3-1-2-4-15(14)19-20-21/h1-8H,9-11H2
InChIKeyAHWSOEGFXBNKIJ-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.06
Rot. Bonds5

About (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38860250) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID38860250
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)OCc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O3/c18-13-7-5-12(6-8-13)11-24-16(22)9-10-21-17(23)14-3-1-2-4-15(14)19-20-21/h1-8H,9-11H2
InChIKeyAHWSOEGFXBNKIJ-UHFFFAOYSA-N
XLogP2.06
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823
(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46647047
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 27262826
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 30907588
(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860793
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860475
(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34804036
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38860250) is (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(CCn1nnc2ccccc2c1=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is AHWSOEGFXBNKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c18-13-7-5-12(6-8-13)11-24-16(22)9-10-21-17(23)14-3-1-2-4-15(14)19-20-21/h1-8H,9-11H2.
What are the key properties of (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 327.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38860250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).