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

C22H16FN5O7 — CID 59874581

IUPAC7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESCc1cc2[nH]c(=O)c(C(=O)O)nc2cc1-n1cnc(COC(=O)Nc2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C22H16FN5O7/c1-10-4-15-16(25-18(21(32)33)19(29)26-15)6-17(10)28-7-12(24-9-28)8-35-22(34)27-14-3-2-11(20(30)31)5-13(14)23/h2-7,9H,8H2,1H3,(H,26,29)(H,27,34)(H,30,31)(H,32,33)
InChIKeyVVTBQHQQWJBDAH-UHFFFAOYSA-N
MW481.40 g/mol
LogP2.70
Rot. Bonds6

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

7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid (PubChem CID 59874581) has the molecular formula C22H16FN5O7 and a molecular weight of 481.40 g/mol. Its IUPAC name is 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid
PubChem CID59874581
Molecular FormulaC22H16FN5O7
Molecular Weight481.40 g/mol
Exact Mass481.10
IUPAC Name7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESCc1cc2[nH]c(=O)c(C(=O)O)nc2cc1-n1cnc(COC(=O)Nc2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C22H16FN5O7/c1-10-4-15-16(25-18(21(32)33)19(29)26-15)6-17(10)28-7-12(24-9-28)8-35-22(34)27-14-3-2-11(20(30)31)5-13(14)23/h2-7,9H,8H2,1H3,(H,26,29)(H,27,34)(H,30,31)(H,32,33)
InChIKeyVVTBQHQQWJBDAH-UHFFFAOYSA-N
XLogP2.70
TPSA176.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid (CID 59874581) is 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid is Cc1cc2[nH]c(=O)c(C(=O)O)nc2cc1-n1cnc(COC(=O)Nc2ccc(C(=O)O)cc2F)c1.
What is the InChIKey of 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid?
The InChIKey is VVTBQHQQWJBDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O7/c1-10-4-15-16(25-18(21(32)33)19(29)26-15)6-17(10)28-7-12(24-9-28)8-35-22(34)27-14-3-2-11(20(30)31)5-13(14)23/h2-7,9H,8H2,1H3,(H,26,29)(H,27,34)(H,30,31)(H,32,33).
What are the key properties of 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid?
7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid has a molecular weight of 481.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 59874581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).