(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C24H18N4O5 — CID 4241901

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C24H18N4O5/c29-20(33-14-28-24(32)16-8-1-2-11-19(16)25-26-28)12-5-13-27-22(30)17-9-3-6-15-7-4-10-18(21(15)17)23(27)31/h1-4,6-11H,5,12-14H2
InChIKeyVHIPAENEEVBGCQ-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.52
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 4241901) has the molecular formula C24H18N4O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID4241901
Molecular FormulaC24H18N4O5
Molecular Weight442.43 g/mol
Exact Mass442.13
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C24H18N4O5/c29-20(33-14-28-24(32)16-8-1-2-11-19(16)25-26-28)12-5-13-27-22(30)17-9-3-6-15-7-4-10-18(21(15)17)23(27)31/h1-4,6-11H,5,12-14H2
InChIKeyVHIPAENEEVBGCQ-UHFFFAOYSA-N
XLogP2.52
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27324165
(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16581766
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812902
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3937660
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 4241901) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is VHIPAENEEVBGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5/c29-20(33-14-28-24(32)16-8-1-2-11-19(16)25-26-28)12-5-13-27-22(30)17-9-3-6-15-7-4-10-18(21(15)17)23(27)31/h1-4,6-11H,5,12-14H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 442.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 4241901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).