[3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid

C19H18N3O7P — CID 126704628

IUPAC[3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid
SMILESNn1c(=O)c(C(=O)CCP(=O)(O)OCOC(=O)c2ccccc2)nc2ccccc21
InChIInChI=1S/C19H18N3O7P/c20-22-15-9-5-4-8-14(15)21-17(18(22)24)16(23)10-11-30(26,27)29-12-28-19(25)13-6-2-1-3-7-13/h1-9H,10-12,20H2,(H,26,27)
InChIKeyGJHPMYZMATXYMD-UHFFFAOYSA-N
MW431.34 g/mol
LogP1.70
Rot. Bonds8

About [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid

[3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid (PubChem CID 126704628) has the molecular formula C19H18N3O7P and a molecular weight of 431.34 g/mol. Its IUPAC name is [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid
PubChem CID126704628
Molecular FormulaC19H18N3O7P
Molecular Weight431.34 g/mol
Exact Mass431.09
IUPAC Name[3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid
SMILESNn1c(=O)c(C(=O)CCP(=O)(O)OCOC(=O)c2ccccc2)nc2ccccc21
InChIInChI=1S/C19H18N3O7P/c20-22-15-9-5-4-8-14(15)21-17(18(22)24)16(23)10-11-30(26,27)29-12-28-19(25)13-6-2-1-3-7-13/h1-9H,10-12,20H2,(H,26,27)
InChIKeyGJHPMYZMATXYMD-UHFFFAOYSA-N
XLogP1.70
TPSA150.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid?
The IUPAC name of [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid (CID 126704628) is [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid?
The canonical SMILES for [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid is Nn1c(=O)c(C(=O)CCP(=O)(O)OCOC(=O)c2ccccc2)nc2ccccc21.
What is the InChIKey of [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid?
The InChIKey is GJHPMYZMATXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3O7P/c20-22-15-9-5-4-8-14(15)21-17(18(22)24)16(23)10-11-30(26,27)29-12-28-19(25)13-6-2-1-3-7-13/h1-9H,10-12,20H2,(H,26,27).
What are the key properties of [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid?
[3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid has a molecular weight of 431.34 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-3-oxoquinoxalin-2-yl)-3-oxopropyl]-(benzoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 126704628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).