tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C48H52FN7O6 — CID 139292648

About tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 139292648) has the molecular formula C48H52FN7O6 and a molecular weight of 841.99 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 139292648
• Molecular Formula: C48H52FN7O6
• Molecular Weight: 841.99 g/mol
• Exact Mass: 841.40
• IUPAC Name: tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C48H52FN7O6/c1-47(2,3)61-45(57)54-17-7-11-36(54)42-50-25-33(52-42)28-15-16-35-31(20-28)22-38-41-32(49)21-30(34-26-51-43(53-34)37-12-8-18-55(37)46(58)62-48(4,5)6)24-40(41)60-44(56(35)38)29-14-13-27-10-9-19-59-39(27)23-29/h13-16,20-26,36-37,44H,7-12,17-19H2,1-6H3,(H,50,52)(H,51,53)/t36-,37-,44?/m0/s1
• InChIKey: BXEFXWJNDWRLFP-IMZWOTBJSA-N
• XLogP: 10.64
• TPSA: 139.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.99
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 139292648) is tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is BXEFXWJNDWRLFP-IMZWOTBJSA-N. The full InChI is InChI=1S/C48H52FN7O6/c1-47(2,3)61-45(57)54-17-7-11-36(54)42-50-25-33(52-42)28-15-16-35-31(20-28)22-38-41-32(49)21-30(34-26-51-43(53-34)37-12-8-18-55(37)46(58)62-48(4,5)6)24-40(41)60-44(56(35)38)29-14-13-27-10-9-19-59-39(27)23-29/h13-16,20-26,36-37,44H,7-12,17-19H2,1-6H3,(H,50,52)(H,51,53)/t36-,37-,44?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 841.99 g/mol, XLogP of 10.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139292648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).