methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

C45H48F2N8O6 — CID 145387913

About methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate (PubChem CID 145387913) has the molecular formula C45H48F2N8O6 and a molecular weight of 834.93 g/mol. Its IUPAC name is methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 145387913
• Molecular Formula: C45H48F2N8O6
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.37
• IUPAC Name: methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
• SMILES: CCC1(c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(CN(CC7(C)CC7)C(=O)CNC(=O)OC)[nH]6)ccc4-5)cc3[nH]2)C2CCC(C2)N1C(=O)CNC(=O)OC
• InChI: InChI=1S/C45H48F2N8O6/c1-5-44(28-9-10-29(19-28)55(44)39(57)22-50-42(59)61-4)40-52-34-13-8-26(18-35(34)53-40)25-6-11-30-31-12-7-27(17-33(31)45(46,47)32(30)16-25)36-20-48-37(51-36)23-54(24-43(2)14-15-43)38(56)21-49-41(58)60-3/h6-8,11-13,16-18,20,28-29H,5,9-10,14-15,19,21-24H2,1-4H3,(H,48,51)(H,49,58)(H,50,59)(H,52,53)
• InChIKey: ZSHOORCRGTVRPK-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate (CID 145387913) is methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate is CCC1(c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(CN(CC7(C)CC7)C(=O)CNC(=O)OC)[nH]6)ccc4-5)cc3[nH]2)C2CCC(C2)N1C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?

The InChIKey is ZSHOORCRGTVRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N8O6/c1-5-44(28-9-10-29(19-28)55(44)39(57)22-50-42(59)61-4)40-52-34-13-8-26(18-35(34)53-40)25-6-11-30-31-12-7-27(17-33(31)45(46,47)32(30)16-25)36-20-48-37(51-36)23-54(24-43(2)14-15-43)38(56)21-49-41(58)60-3/h6-8,11-13,16-18,20,28-29H,5,9-10,14-15,19,21-24H2,1-4H3,(H,48,51)(H,49,58)(H,50,59)(H,52,53).

What are the key properties of methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?

methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 834.93 g/mol, XLogP of 7.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 145387913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).