1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C23H27N5O3 — CID 162459801

About 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 162459801) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 162459801
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(C(=C/N)/C=N/Cc3cc(C)no3)cc2N(C(=O)C2CC2)C[C@@H]1C
• InChI: InChI=1S/C23H27N5O3/c1-14-8-20(31-26-14)12-25-11-19(10-24)18-6-7-21-22(9-18)27(23(30)17-4-5-17)13-15(2)28(21)16(3)29/h6-11,15,17H,4-5,12-13,24H2,1-3H3/b19-10+,25-11+/t15-/m0/s1
• InChIKey: MUYCAWGKVYHXLC-LGWNQGJOSA-N
• XLogP: 3.05
• TPSA: 105.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 162459801) is 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(C(=C/N)/C=N/Cc3cc(C)no3)cc2N(C(=O)C2CC2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is MUYCAWGKVYHXLC-LGWNQGJOSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-8-20(31-26-14)12-25-11-19(10-24)18-6-7-21-22(9-18)27(23(30)17-4-5-17)13-15(2)28(21)16(3)29/h6-11,15,17H,4-5,12-13,24H2,1-3H3/b19-10+,25-11+/t15-/m0/s1.

What are the key properties of 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 421.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 162459801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).