methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H56F2N8O6 — CID 123840836

About methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123840836) has the molecular formula C49H56F2N8O6 and a molecular weight of 891.03 g/mol. Its IUPAC name is methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123840836
• Molecular Formula: C49H56F2N8O6
• Molecular Weight: 891.03 g/mol
• Exact Mass: 890.43
• IUPAC Name: methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)C=CC(c2ccc4nc(C5C6CCC(C6)N5C(=O)C(NC(=O)OC)C(C)C)[nH]c4c2)=CC=C3)[nH]1)C(C)C
• InChI: InChI=1S/C49H56F2N8O6/c1-26(2)39(56-46(62)64-5)44(60)58-25-48(18-19-48)23-38(58)42-52-24-37(55-42)31-11-10-29-9-7-8-28(16-17-49(50,51)34(29)21-31)30-13-15-35-36(22-30)54-43(53-35)41-32-12-14-33(20-32)59(41)45(61)40(27(3)4)57-47(63)65-6/h7-11,13,15-17,21-22,24,26-27,32-33,38-41H,12,14,18-20,23,25H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)
• InChIKey: HZDFWEPUGUGTQX-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.03
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123840836) is methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)C=CC(c2ccc4nc(C5C6CCC(C6)N5C(=O)C(NC(=O)OC)C(C)C)[nH]c4c2)=CC=C3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HZDFWEPUGUGTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F2N8O6/c1-26(2)39(56-46(62)64-5)44(60)58-25-48(18-19-48)23-38(58)42-52-24-37(55-42)31-11-10-29-9-7-8-28(16-17-49(50,51)34(29)21-31)30-13-15-35-36(22-30)54-43(53-35)41-32-12-14-33(20-32)59(41)45(61)40(27(3)4)57-47(63)65-6/h7-11,13,15-17,21-22,24,26-27,32-33,38-41H,12,14,18-20,23,25H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63).

What are the key properties of methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 891.03 g/mol, XLogP of 8.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[6-[5-[11,11-difluoro-8-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]benzo[9]annulen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123840836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).