methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate

C12H11FN4O4 — CID 59543912

IUPACmethyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate
SMILESCOC(=O)c1cc2nnn(CCF)c(=O)c2cc1NC=O
InChIInChI=1S/C12H11FN4O4/c1-21-12(20)8-5-10-7(4-9(8)14-6-18)11(19)17(3-2-13)16-15-10/h4-6H,2-3H2,1H3,(H,14,18)
InChIKeyURMNWUXHDQLJRN-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.12
Rot. Bonds5

About methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate

methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate (PubChem CID 59543912) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate
PubChem CID59543912
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Namemethyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate
SMILESCOC(=O)c1cc2nnn(CCF)c(=O)c2cc1NC=O
InChIInChI=1S/C12H11FN4O4/c1-21-12(20)8-5-10-7(4-9(8)14-6-18)11(19)17(3-2-13)16-15-10/h4-6H,2-3H2,1H3,(H,14,18)
InChIKeyURMNWUXHDQLJRN-UHFFFAOYSA-N
XLogP0.12
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate?
The IUPAC name of methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate (CID 59543912) is methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate.
What is the SMILES notation for methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate?
The canonical SMILES for methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate is COC(=O)c1cc2nnn(CCF)c(=O)c2cc1NC=O.
What is the InChIKey of methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate?
The InChIKey is URMNWUXHDQLJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-21-12(20)8-5-10-7(4-9(8)14-6-18)11(19)17(3-2-13)16-15-10/h4-6H,2-3H2,1H3,(H,14,18).
What are the key properties of methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate?
methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate has a molecular weight of 294.24 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoroethyl)-6-formamido-4-oxo-1,2,3-benzotriazine-7-carboxylate is sourced from PubChem (CID 59543912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).