(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C21H22N2O5 — CID 118079354

IUPAC(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C4(O)COC4)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H22N2O5/c1-13-10-22(20(25)26)19-9-16(5-8-18(19)23(13)14(2)24)15-3-6-17(7-4-15)21(27)11-28-12-21/h3-9,13,27H,10-12H2,1-2H3,(H,25,26)/t13-/m0/s1
InChIKeyJVAIQKTYDNQHJN-ZDUSSCGKSA-N
MW382.42 g/mol
LogP2.81
Rot. Bonds2

About (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079354) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079354
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C4(O)COC4)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H22N2O5/c1-13-10-22(20(25)26)19-9-16(5-8-18(19)23(13)14(2)24)15-3-6-17(7-4-15)21(27)11-28-12-21/h3-9,13,27H,10-12H2,1-2H3,(H,25,26)/t13-/m0/s1
InChIKeyJVAIQKTYDNQHJN-ZDUSSCGKSA-N
XLogP2.81
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Related Compounds

(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078851
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
(3S)-4-acetyl-7-(1,3-dimethylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079551
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
(3-fluorooxetan-3-yl)methyl (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079089

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079354) is (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3ccc(C4(O)COC4)cc3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is JVAIQKTYDNQHJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-10-22(20(25)26)19-9-16(5-8-18(19)23(13)14(2)24)15-3-6-17(7-4-15)21(27)11-28-12-21/h3-9,13,27H,10-12H2,1-2H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).