1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C22H29FN4O2 — CID 162262246

About 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 162262246) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 162262246
• Molecular Formula: C22H29FN4O2
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.23
• IUPAC Name: 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(C(=CN)/C=N/CC(C)(C)F)cc2N(C(=O)C2CC2)C[C@@H]1C
• InChI: InChI=1S/C22H29FN4O2/c1-14-12-26(21(29)16-5-6-16)20-9-17(7-8-19(20)27(14)15(2)28)18(10-24)11-25-13-22(3,4)23/h7-11,14,16H,5-6,12-13,24H2,1-4H3/b18-10?,25-11+/t14-/m0/s1
• InChIKey: VXUFDZNWFMIHEB-AETMSHDVSA-N
• XLogP: 3.30
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 162262246) is 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(C(=CN)/C=N/CC(C)(C)F)cc2N(C(=O)C2CC2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is VXUFDZNWFMIHEB-AETMSHDVSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-14-12-26(21(29)16-5-6-16)20-9-17(7-8-19(20)27(14)15(2)28)18(10-24)11-25-13-22(3,4)23/h7-11,14,16H,5-6,12-13,24H2,1-4H3/b18-10?,25-11+/t14-/m0/s1.

What are the key properties of 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 400.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 162262246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).