2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid

C26H22FN5O4 — CID 68594865

IUPAC2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid
SMILESNC(=O)c1nc(CN2CCOCC2)ccc1-c1cnc2c(C(=O)O)ccc(-c3ccccc3F)c2n1
InChIInChI=1S/C26H22FN5O4/c27-20-4-2-1-3-16(20)17-7-8-19(26(34)35)22-23(17)31-21(13-29-22)18-6-5-15(30-24(18)25(28)33)14-32-9-11-36-12-10-32/h1-8,13H,9-12,14H2,(H2,28,33)(H,34,35)
InChIKeyDWZVNOJQEPZECZ-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.13
Rot. Bonds6

About 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid

2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid (PubChem CID 68594865) has the molecular formula C26H22FN5O4 and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid
PubChem CID68594865
Molecular FormulaC26H22FN5O4
Molecular Weight487.49 g/mol
Exact Mass487.17
IUPAC Name2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid
SMILESNC(=O)c1nc(CN2CCOCC2)ccc1-c1cnc2c(C(=O)O)ccc(-c3ccccc3F)c2n1
InChIInChI=1S/C26H22FN5O4/c27-20-4-2-1-3-16(20)17-7-8-19(26(34)35)22-23(17)31-21(13-29-22)18-6-5-15(30-24(18)25(28)33)14-32-9-11-36-12-10-32/h1-8,13H,9-12,14H2,(H2,28,33)(H,34,35)
InChIKeyDWZVNOJQEPZECZ-UHFFFAOYSA-N
XLogP3.13
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid?
The IUPAC name of 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid (CID 68594865) is 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid.
What is the SMILES notation for 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid?
The canonical SMILES for 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid is NC(=O)c1nc(CN2CCOCC2)ccc1-c1cnc2c(C(=O)O)ccc(-c3ccccc3F)c2n1.
What is the InChIKey of 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid?
The InChIKey is DWZVNOJQEPZECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O4/c27-20-4-2-1-3-16(20)17-7-8-19(26(34)35)22-23(17)31-21(13-29-22)18-6-5-15(30-24(18)25(28)33)14-32-9-11-36-12-10-32/h1-8,13H,9-12,14H2,(H2,28,33)(H,34,35).
What are the key properties of 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid?
2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid has a molecular weight of 487.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbamoyl-6-(morpholin-4-ylmethyl)-3-pyridinyl]-8-(2-fluorophenyl)quinoxaline-5-carboxylic acid is sourced from PubChem (CID 68594865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).