(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide

C27H24F2N4O3 — CID 92736205

IUPAC(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cc(F)ccc1F)n1c(=O)c(-c2cc(C)ccc2NC(C)=O)nc2ccccc21
InChIInChI=1S/C27H24F2N4O3/c1-4-23(26(35)32-22-14-17(28)10-11-19(22)29)33-24-8-6-5-7-21(24)31-25(27(33)36)18-13-15(2)9-12-20(18)30-16(3)34/h5-14,23H,4H2,1-3H3,(H,30,34)(H,32,35)/t23-/m0/s1
InChIKeyFYFRVMDXBYTPME-QHCPKHFHSA-N
MW490.51 g/mol
LogP5.20
Rot. Bonds6

About (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide

(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide (PubChem CID 92736205) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide
PubChem CID92736205
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1cc(F)ccc1F)n1c(=O)c(-c2cc(C)ccc2NC(C)=O)nc2ccccc21
InChIInChI=1S/C27H24F2N4O3/c1-4-23(26(35)32-22-14-17(28)10-11-19(22)29)33-24-8-6-5-7-21(24)31-25(27(33)36)18-13-15(2)9-12-20(18)30-16(3)34/h5-14,23H,4H2,1-3H3,(H,30,34)(H,32,35)/t23-/m0/s1
InChIKeyFYFRVMDXBYTPME-QHCPKHFHSA-N
XLogP5.20
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,4-dimethylphenyl)butanamide
CID 50747318
(2R)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,4-dimethylphenyl)butanamide
CID 92736202
(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(3-methoxyphenyl)butanamide
CID 92901957
N-(4-methylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]butanamide
CID 50747374
2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 50747268
2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2-methylphenyl)propanamide
CID 50747281
2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 50747295
(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)propanamide
CID 92736195
N-[2-[4-[2-(2-fluoroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-4-methylphenyl]propanamide
CID 46367566
(2R)-N-(2,3-dimethylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]propanamide
CID 92901982
N-(3-ethylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]butanamide
CID 46266247
N-(2,5-difluorophenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 43883157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide?
The IUPAC name of (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide (CID 92736205) is (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide.
What is the SMILES notation for (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide?
The canonical SMILES for (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide is CC[C@@H](C(=O)Nc1cc(F)ccc1F)n1c(=O)c(-c2cc(C)ccc2NC(C)=O)nc2ccccc21.
What is the InChIKey of (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide?
The InChIKey is FYFRVMDXBYTPME-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-4-23(26(35)32-22-14-17(28)10-11-19(22)29)33-24-8-6-5-7-21(24)31-25(27(33)36)18-13-15(2)9-12-20(18)30-16(3)34/h5-14,23H,4H2,1-3H3,(H,30,34)(H,32,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide?
(2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide has a molecular weight of 490.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(2,5-difluorophenyl)butanamide is sourced from PubChem (CID 92736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).