[(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate

C22H16FN3O3 — CID 139073415

IUPAC[(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate
SMILESO=C(O[C@@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C22H16FN3O3/c23-17-11-5-4-10-16(17)21(27)20(29-22(28)15-8-2-1-3-9-15)14-26-19-13-7-6-12-18(19)24-25-26/h1-13,20H,14H2/t20-/m0/s1
InChIKeyWMWKWDVZKAMLCL-FQEVSTJZSA-N
MW389.39 g/mol
LogP3.68
Rot. Bonds6

About [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate

[(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate (PubChem CID 139073415) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate
PubChem CID139073415
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name[(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate
SMILESO=C(O[C@@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C22H16FN3O3/c23-17-11-5-4-10-16(17)21(27)20(29-22(28)15-8-2-1-3-9-15)14-26-19-13-7-6-12-18(19)24-25-26/h1-13,20H,14H2/t20-/m0/s1
InChIKeyWMWKWDVZKAMLCL-FQEVSTJZSA-N
XLogP3.68
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate (CID 139073415) is [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate is O=C(O[C@@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1ccccc1.
What is the InChIKey of [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate?
The InChIKey is WMWKWDVZKAMLCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16FN3O3/c23-17-11-5-4-10-16(17)21(27)20(29-22(28)15-8-2-1-3-9-15)14-26-19-13-7-6-12-18(19)24-25-26/h1-13,20H,14H2/t20-/m0/s1.
What are the key properties of [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate?
[(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate has a molecular weight of 389.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 139073415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).