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

C18H16FN3O3 — CID 38862306

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESC[C@H](OC(=O)CCn1nnc2ccccc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3/c1-12(13-6-8-14(19)9-7-13)25-17(23)10-11-22-18(24)15-4-2-3-5-16(15)20-21-22/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyOEQDJIXOBCPWTH-LBPRGKRZSA-N
MW341.34 g/mol
LogP2.63
Rot. Bonds5

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

[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38862306) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID38862306
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESC[C@H](OC(=O)CCn1nnc2ccccc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3/c1-12(13-6-8-14(19)9-7-13)25-17(23)10-11-22-18(24)15-4-2-3-5-16(15)20-21-22/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyOEQDJIXOBCPWTH-LBPRGKRZSA-N
XLogP2.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38862306) is [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is C[C@H](OC(=O)CCn1nnc2ccccc2c1=O)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is OEQDJIXOBCPWTH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-12(13-6-8-14(19)9-7-13)25-17(23)10-11-22-18(24)15-4-2-3-5-16(15)20-21-22/h2-9,12H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 341.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38862306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).