2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C27H25FN6O3 — CID 118463960

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463960) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• PubChem CID: 118463960
• Molecular Formula: C27H25FN6O3
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
• SMILES: Cc1noc(C)c1COc1nc2ccc(C(=O)NCCCc3ncc[nH]3)cc2nc1-c1ccc(F)cc1
• InChI: InChI=1S/C27H25FN6O3/c1-16-21(17(2)37-34-16)15-36-27-25(18-5-8-20(28)9-6-18)32-23-14-19(7-10-22(23)33-27)26(35)31-11-3-4-24-29-12-13-30-24/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,29,30)(H,31,35)
• InChIKey: RBTXYVQUXBQMPW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463960) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is Cc1noc(C)c1COc1nc2ccc(C(=O)NCCCc3ncc[nH]3)cc2nc1-c1ccc(F)cc1.

What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

The InChIKey is RBTXYVQUXBQMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-16-21(17(2)37-34-16)15-36-27-25(18-5-8-20(28)9-6-18)32-23-14-19(7-10-22(23)33-27)26(35)31-11-3-4-24-29-12-13-30-24/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,29,30)(H,31,35).

What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).