methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

C43H39F2N7O5 — CID 129108049

About methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129108049) has the molecular formula C43H39F2N7O5 and a molecular weight of 771.83 g/mol. Its IUPAC name is methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129108049
• Molecular Formula: C43H39F2N7O5
• Molecular Weight: 771.83 g/mol
• Exact Mass: 771.30
• IUPAC Name: methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CC2(CC1c1nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(C7CCCN7)[nH]6)ccc4-5)cc3[nH]1)OCCO2)c1ccccc1
• InChI: InChI=1S/C43H39F2N7O5/c1-55-41(54)51-37(24-6-3-2-4-7-24)40(53)52-23-42(56-16-17-57-42)21-36(52)39-48-32-14-11-26(20-34(32)49-39)25-9-12-28-29-13-10-27(19-31(29)43(44,45)30(28)18-25)35-22-47-38(50-35)33-8-5-15-46-33/h2-4,6-7,9-14,18-20,22,33,36-37,46H,5,8,15-17,21,23H2,1H3,(H,47,50)(H,48,49)(H,51,54)/t33?,36?,37-/m1/s1
• InChIKey: JETKDRJPMBNGSV-TYRRDZEZSA-N
• XLogP: 7.28
• TPSA: 146.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.83
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (CID 129108049) is methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CC2(CC1c1nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(C7CCCN7)[nH]6)ccc4-5)cc3[nH]1)OCCO2)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JETKDRJPMBNGSV-TYRRDZEZSA-N. The full InChI is InChI=1S/C43H39F2N7O5/c1-55-41(54)51-37(24-6-3-2-4-7-24)40(53)52-23-42(56-16-17-57-42)21-36(52)39-48-32-14-11-26(20-34(32)49-39)25-9-12-28-29-13-10-27(19-31(29)43(44,45)30(28)18-25)35-22-47-38(50-35)33-8-5-15-46-33/h2-4,6-7,9-14,18-20,22,33,36-37,46H,5,8,15-17,21,23H2,1H3,(H,47,50)(H,48,49)(H,51,54)/t33?,36?,37-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 771.83 g/mol, XLogP of 7.28, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129108049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).