(3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C22H26FN3O3 — CID 118080732

IUPAC(3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCC(CN)c1ccc2c(c1)N(C(=O)Oc1cccc(F)c1)C[C@H](C)N2C(C)=O
InChIInChI=1S/C22H26FN3O3/c1-4-16(12-24)17-8-9-20-21(10-17)25(13-14(2)26(20)15(3)27)22(28)29-19-7-5-6-18(23)11-19/h5-11,14,16H,4,12-13,24H2,1-3H3/t14-,16?/m0/s1
InChIKeyWTTFQWIXCDCJNL-LBAUFKAWSA-N
MW399.47 g/mol
LogP4.04
Rot. Bonds4

About (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080732) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080732
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCC(CN)c1ccc2c(c1)N(C(=O)Oc1cccc(F)c1)C[C@H](C)N2C(C)=O
InChIInChI=1S/C22H26FN3O3/c1-4-16(12-24)17-8-9-20-21(10-17)25(13-14(2)26(20)15(3)27)22(28)29-19-7-5-6-18(23)11-19/h5-11,14,16H,4,12-13,24H2,1-3H3/t14-,16?/m0/s1
InChIKeyWTTFQWIXCDCJNL-LBAUFKAWSA-N
XLogP4.04
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080732) is (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CCC(CN)c1ccc2c(c1)N(C(=O)Oc1cccc(F)c1)C[C@H](C)N2C(C)=O.
What is the InChIKey of (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WTTFQWIXCDCJNL-LBAUFKAWSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-4-16(12-24)17-8-9-20-21(10-17)25(13-14(2)26(20)15(3)27)22(28)29-19-7-5-6-18(23)11-19/h5-11,14,16H,4,12-13,24H2,1-3H3/t14-,16?/m0/s1.
What are the key properties of (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) (3S)-4-acetyl-7-(1-aminobutan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).