tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate

C29H36F2N6O4 — CID 129030253

About tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate (PubChem CID 129030253) has the molecular formula C29H36F2N6O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 129030253
• Molecular Formula: C29H36F2N6O4
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.28
• IUPAC Name: tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate
• SMILES: CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C(=O)OC(C)(C)C)cc2ncc(N3CCOCC3)nc12
• InChI: InChI=1S/C29H36F2N6O4/c1-18(34-22-15-20(30)14-21(31)16-22)23-12-19(27(38)32-6-7-36(5)28(39)41-29(2,3)4)13-24-26(23)35-25(17-33-24)37-8-10-40-11-9-37/h12-18,34H,6-11H2,1-5H3,(H,32,38)
• InChIKey: OYFCVKFJBQNOGV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate (CID 129030253) is tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate is CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C(=O)OC(C)(C)C)cc2ncc(N3CCOCC3)nc12.

What is the InChIKey of tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is OYFCVKFJBQNOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4/c1-18(34-22-15-20(30)14-21(31)16-22)23-12-19(27(38)32-6-7-36(5)28(39)41-29(2,3)4)13-24-26(23)35-25(17-33-24)37-8-10-40-11-9-37/h12-18,34H,6-11H2,1-5H3,(H,32,38).

What are the key properties of tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 570.64 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 129030253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).