[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C20H19FN4O4 — CID 55449370

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O4/c1-13(19(27)22-12-14-6-8-15(21)9-7-14)29-18(26)10-11-25-20(28)16-4-2-3-5-17(16)23-24-25/h2-9,13H,10-12H2,1H3,(H,22,27)
InChIKeyVEJPOFXMSQBVTR-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.57
Rot. Bonds7

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

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 55449370) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID55449370
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O4/c1-13(19(27)22-12-14-6-8-15(21)9-7-14)29-18(26)10-11-25-20(28)16-4-2-3-5-17(16)23-24-25/h2-9,13H,10-12H2,1H3,(H,22,27)
InChIKeyVEJPOFXMSQBVTR-UHFFFAOYSA-N
XLogP1.57
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 38862306
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CID 46627202
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
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CID 46646058
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CID 135568694
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441244
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 55449370) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is CC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is VEJPOFXMSQBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-13(19(27)22-12-14-6-8-15(21)9-7-14)29-18(26)10-11-25-20(28)16-4-2-3-5-17(16)23-24-25/h2-9,13H,10-12H2,1H3,(H,22,27).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 398.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 55449370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).