7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid

C20H13FN6O7 — CID 70167906

IUPAC7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(Nc1ccccc1F)OCc1cnc(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C20H13FN6O7/c21-11-3-1-2-4-12(11)26-20(31)34-8-9-7-22-17(23-9)10-5-13-14(6-15(10)27(32)33)25-18(28)16(24-13)19(29)30/h1-7H,8H2,(H,22,23)(H,25,28)(H,26,31)(H,29,30)
InChIKeyVABVNQOMNMYSTO-UHFFFAOYSA-N
MW468.36 g/mol
LogP2.81
Rot. Bonds6

About 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid

7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid (PubChem CID 70167906) has the molecular formula C20H13FN6O7 and a molecular weight of 468.36 g/mol. Its IUPAC name is 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
PubChem CID70167906
Molecular FormulaC20H13FN6O7
Molecular Weight468.36 g/mol
Exact Mass468.08
IUPAC Name7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESO=C(Nc1ccccc1F)OCc1cnc(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C20H13FN6O7/c21-11-3-1-2-4-12(11)26-20(31)34-8-9-7-22-17(23-9)10-5-13-14(6-15(10)27(32)33)25-18(28)16(24-13)19(29)30/h1-7H,8H2,(H,22,23)(H,25,28)(H,26,31)(H,29,30)
InChIKeyVABVNQOMNMYSTO-UHFFFAOYSA-N
XLogP2.81
TPSA193.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid (CID 70167906) is 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid is O=C(Nc1ccccc1F)OCc1cnc(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The InChIKey is VABVNQOMNMYSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6O7/c21-11-3-1-2-4-12(11)26-20(31)34-8-9-7-22-17(23-9)10-5-13-14(6-15(10)27(32)33)25-18(28)16(24-13)19(29)30/h1-7H,8H2,(H,22,23)(H,25,28)(H,26,31)(H,29,30).
What are the key properties of 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid?
7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid has a molecular weight of 468.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2-fluorophenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 70167906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).