tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate

C41H47F2N7O5 — CID 77194579

About tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 77194579) has the molecular formula C41H47F2N7O5 and a molecular weight of 755.87 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 77194579
• Molecular Formula: C41H47F2N7O5
• Molecular Weight: 755.87 g/mol
• Exact Mass: 755.36
• IUPAC Name: tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CCC1Oc2cc(-c3cnc(C4CC(F)CN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3n21
• InChI: InChI=1S/C41H47F2N7O5/c1-8-33-50-29-14-12-22(27-19-44-36(46-27)30-10-9-15-48(30)38(51)54-40(2,3)4)16-26(29)34(43)35(50)25-13-11-23(17-32(25)53-33)28-20-45-37(47-28)31-18-24(42)21-49(31)39(52)55-41(5,6)7/h11-14,16-17,19-20,24,30-31,33H,8-10,15,18,21H2,1-7H3,(H,44,46)(H,45,47)
• InChIKey: HHLBHNAOXSPULD-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 130.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 77194579) is tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate is CCC1Oc2cc(-c3cnc(C4CC(F)CN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3n21.

What is the InChIKey of tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is HHLBHNAOXSPULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N7O5/c1-8-33-50-29-14-12-22(27-19-44-36(46-27)30-10-9-15-48(30)38(51)54-40(2,3)4)16-26(29)34(43)35(50)25-13-11-23(17-32(25)53-33)28-20-45-37(47-28)31-18-24(42)21-49(31)39(52)55-41(5,6)7/h11-14,16-17,19-20,24,30-31,33H,8-10,15,18,21H2,1-7H3,(H,44,46)(H,45,47).

What are the key properties of tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 9.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[6-ethyl-12-fluoro-10-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 77194579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).