methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

C37H40F2N8O4 — CID 123529163

About methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 123529163) has the molecular formula C37H40F2N8O4 and a molecular weight of 698.78 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 123529163
• Molecular Formula: C37H40F2N8O4
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.31
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(C)C)C(O)N1CC(F)(F)CC1c1ncc(-c2ccc3c(c2)cc2n3COc3cc(-c4cnc(C5CC6CC6N5)[nH]4)ccc3-2)[nH]1
• InChI: InChI=1S/C37H40F2N8O4/c1-18(2)32(45-36(49)50-3)35(48)46-16-37(38,39)13-30(46)34-41-15-26(44-34)19-5-7-28-22(8-19)11-29-23-6-4-20(12-31(23)51-17-47(28)29)27-14-40-33(43-27)25-10-21-9-24(21)42-25/h4-8,11-12,14-15,18,21,24-25,30,32,35,42,48H,9-10,13,16-17H2,1-3H3,(H,40,43)(H,41,44)(H,45,49)
• InChIKey: CTRHUOIIRPEFMN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 123529163) is methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is COC(=O)NC(C(C)C)C(O)N1CC(F)(F)CC1c1ncc(-c2ccc3c(c2)cc2n3COc3cc(-c4cnc(C5CC6CC6N5)[nH]4)ccc3-2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The InChIKey is CTRHUOIIRPEFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N8O4/c1-18(2)32(45-36(49)50-3)35(48)46-16-37(38,39)13-30(46)34-41-15-26(44-34)19-5-7-28-22(8-19)11-29-23-6-4-20(12-31(23)51-17-47(28)29)27-14-40-33(43-27)25-10-21-9-24(21)42-25/h4-8,11-12,14-15,18,21,24-25,30,32,35,42,48H,9-10,13,16-17H2,1-3H3,(H,40,43)(H,41,44)(H,45,49).

What are the key properties of methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 698.78 g/mol, XLogP of 5.94, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[3-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123529163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).