N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C32H30F3N7O2 — CID 57401624

About N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 57401624) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 57401624
• Molecular Formula: C32H30F3N7O2
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12
• InChI: InChI=1S/C32H30F3N7O2/c1-20-10-11-23(37-31(44)21-7-5-8-22(15-21)32(33,34)35)16-26(20)39-30-28-18-36-19-42(28)27-17-24(12-13-25(27)38-30)41(4)29(43)9-6-14-40(2)3/h5-13,15-19H,14H2,1-4H3,(H,37,44)(H,38,39)/b9-6+
• InChIKey: SIKNLOGXXNNBCE-RMKNXTFCSA-N
• XLogP: 6.29
• TPSA: 94.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 57401624) is N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12.

What is the InChIKey of N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is SIKNLOGXXNNBCE-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c1-20-10-11-23(37-31(44)21-7-5-8-22(15-21)32(33,34)35)16-26(20)39-30-28-18-36-19-42(28)27-17-24(12-13-25(27)38-30)41(4)29(43)9-6-14-40(2)3/h5-13,15-19H,14H2,1-4H3,(H,37,44)(H,38,39)/b9-6+.

What are the key properties of N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 601.63 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57401624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).