1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid

C26H22N2O5 — CID 167723833

IUPAC1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid
SMILESCC1(C)C(=O)Nc2cc(C(=O)O)ccc2N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N2O5/c1-26(2)24(31)27-21-13-15(23(29)30)11-12-22(21)28(26)25(32)33-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-13,20H,14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyJILNHGCYMFASTJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.87
Rot. Bonds3

About 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid

1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid (PubChem CID 167723833) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid
PubChem CID167723833
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid
SMILESCC1(C)C(=O)Nc2cc(C(=O)O)ccc2N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N2O5/c1-26(2)24(31)27-21-13-15(23(29)30)11-12-22(21)28(26)25(32)33-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-13,20H,14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyJILNHGCYMFASTJ-UHFFFAOYSA-N
XLogP4.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 63404851
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
CID 175654013
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,3-dimethylpiperidine-4-carboxylic acid
CID 167717175
5-(9H-fluoren-9-ylmethoxycarbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-3-carboxylic acid
CID 138040489
9H-fluoren-9-ylmethyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 125183653
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
CID 154856826
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
CID 58932762
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 118275293
2-[7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptan-1-yl]acetic acid
CID 165478738

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid (CID 167723833) is 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid is CC1(C)C(=O)Nc2cc(C(=O)O)ccc2N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid?
The InChIKey is JILNHGCYMFASTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-26(2)24(31)27-21-13-15(23(29)30)11-12-22(21)28(26)25(32)33-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-13,20H,14H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid?
1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3-oxo-4H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 167723833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).