(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

C25H33FN4O4 — CID 118080941

IUPAC(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
SMILESCC(=O)N1c2ccc(C(CN)CNC(C)(C)CO)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C25H33FN4O4/c1-16-14-29(24(33)34-21-8-6-20(26)7-9-21)23-11-18(5-10-22(23)30(16)17(2)32)19(12-27)13-28-25(3,4)15-31/h5-11,16,19,28,31H,12-15,27H2,1-4H3/t16-,19?/m0/s1
InChIKeyHOYYVEUHIILISM-UCFFOFKASA-N
MW472.56 g/mol
LogP2.99
Rot. Bonds7

About (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

(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 (PubChem CID 118080941) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118080941
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name(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
SMILESCC(=O)N1c2ccc(C(CN)CNC(C)(C)CO)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C25H33FN4O4/c1-16-14-29(24(33)34-21-8-6-20(26)7-9-21)23-11-18(5-10-22(23)30(16)17(2)32)19(12-27)13-28-25(3,4)15-31/h5-11,16,19,28,31H,12-15,27H2,1-4H3/t16-,19?/m0/s1
InChIKeyHOYYVEUHIILISM-UCFFOFKASA-N
XLogP2.99
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 122531986
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320934
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123470818
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
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1c2ccc(C(CN)CNC(C)(C)CO)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is HOYYVEUHIILISM-UCFFOFKASA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-16-14-29(24(33)34-21-8-6-20(26)7-9-21)23-11-18(5-10-22(23)30(16)17(2)32)19(12-27)13-28-25(3,4)15-31/h5-11,16,19,28,31H,12-15,27H2,1-4H3/t16-,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118080941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).