7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid

C23H18FN5O6 — CID 18008918

IUPAC7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1)c1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2F)c1
InChIInChI=1S/C23H18FN5O6/c1-11(25-23(35)26-14-4-2-12(3-5-14)21(31)32)13-6-7-29(10-13)18-9-17-16(8-15(18)24)28-20(30)19(27-17)22(33)34/h2-11H,1H3,(H,28,30)(H,31,32)(H,33,34)(H2,25,26,35)
InChIKeyYSXIHTJQLCRDOU-UHFFFAOYSA-N
MW479.42 g/mol
LogP3.13
Rot. Bonds6

About 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid

7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid (PubChem CID 18008918) has the molecular formula C23H18FN5O6 and a molecular weight of 479.42 g/mol. Its IUPAC name is 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid
PubChem CID18008918
Molecular FormulaC23H18FN5O6
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Name7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1)c1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2F)c1
InChIInChI=1S/C23H18FN5O6/c1-11(25-23(35)26-14-4-2-12(3-5-14)21(31)32)13-6-7-29(10-13)18-9-17-16(8-15(18)24)28-20(30)19(27-17)22(33)34/h2-11H,1H3,(H,28,30)(H,31,32)(H,33,34)(H2,25,26,35)
InChIKeyYSXIHTJQLCRDOU-UHFFFAOYSA-N
XLogP3.13
TPSA166.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid (CID 18008918) is 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid is CC(NC(=O)Nc1ccc(C(=O)O)cc1)c1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2F)c1.
What is the InChIKey of 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid?
The InChIKey is YSXIHTJQLCRDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O6/c1-11(25-23(35)26-14-4-2-12(3-5-14)21(31)32)13-6-7-29(10-13)18-9-17-16(8-15(18)24)28-20(30)19(27-17)22(33)34/h2-11H,1H3,(H,28,30)(H,31,32)(H,33,34)(H2,25,26,35).
What are the key properties of 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid?
7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid has a molecular weight of 479.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[(4-carboxyphenyl)carbamoylamino]ethyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 18008918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).