(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H27F2N5O3 — CID 122531986

IUPAC(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNCCC#N)cc2N(C(=O)Oc2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C24H27F2N5O3/c1-15-14-30(24(33)34-23-7-5-19(25)11-20(23)26)22-10-17(4-6-21(22)31(15)16(2)32)18(12-28)13-29-9-3-8-27/h4-7,10-11,15,18,29H,3,9,12-14,28H2,1-2H3/t15-,18?/m0/s1
InChIKeyYCTSYVICQAGACB-BUSXIPJBSA-N
MW471.51 g/mol
LogP3.27
Rot. Bonds7

About (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 122531986) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID122531986
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNCCC#N)cc2N(C(=O)Oc2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C24H27F2N5O3/c1-15-14-30(24(33)34-23-7-5-19(25)11-20(23)26)22-10-17(4-6-21(22)31(15)16(2)32)18(12-28)13-29-9-3-8-27/h4-7,10-11,15,18,29H,3,9,12-14,28H2,1-2H3/t15-,18?/m0/s1
InChIKeyYCTSYVICQAGACB-BUSXIPJBSA-N
XLogP3.27
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080941
propan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080579
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146340678
1-[(2S)-6-[1-amino-3-[(2-amino-4-hydroxypentyl)amino]propan-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122532017
(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317941
propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320838
propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320858
4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 122526237
1-[(2S)-6-[1-amino-2-(methylamino)ethyl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122526246
propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123915519
1-[(2S)-6-(1-amino-3-sulfanylpropan-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118320967
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-hydrazinyl-2-(methylamino)ethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118320319

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 122531986) is (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C(CN)CNCCC#N)cc2N(C(=O)Oc2ccc(F)cc2F)C[C@@H]1C.
What is the InChIKey of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is YCTSYVICQAGACB-BUSXIPJBSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-15-14-30(24(33)34-23-7-5-19(25)11-20(23)26)22-10-17(4-6-21(22)31(15)16(2)32)18(12-28)13-29-9-3-8-27/h4-7,10-11,15,18,29H,3,9,12-14,28H2,1-2H3/t15-,18?/m0/s1.
What are the key properties of (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 122531986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).