[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C20H19FN4O4 — CID 38860823

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nnc2ccccc2c1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O4/c21-15-7-5-14(6-8-15)9-11-22-18(26)13-29-19(27)10-12-25-20(28)16-3-1-2-4-17(16)23-24-25/h1-8H,9-13H2,(H,22,26)
InChIKeyPKCAXPNVCMMFLN-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.22
Rot. Bonds8

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

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38860823) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID38860823
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nnc2ccccc2c1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O4/c21-15-7-5-14(6-8-15)9-11-22-18(26)13-29-19(27)10-12-25-20(28)16-3-1-2-4-17(16)23-24-25/h1-8H,9-13H2,(H,22,26)
InChIKeyPKCAXPNVCMMFLN-UHFFFAOYSA-N
XLogP1.22
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860475
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38864306
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860793
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 30907588
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 26818935
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38861285
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 27796048
N-[2-(4-fluorophenyl)ethyl]-3-(3-methyl-4-oxoquinazolin-2-yl)propanamide
CID 9080818

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38860823) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(COC(=O)CCn1nnc2ccccc2c1=O)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is PKCAXPNVCMMFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-15-7-5-14(6-8-15)9-11-22-18(26)13-29-19(27)10-12-25-20(28)16-3-1-2-4-17(16)23-24-25/h1-8H,9-13H2,(H,22,26).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 398.39 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38860823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).