1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one

C43H51F2N7O — CID 145154585

About 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one

1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one (PubChem CID 145154585) has the molecular formula C43H51F2N7O and a molecular weight of 719.93 g/mol. Its IUPAC name is 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one
• PubChem CID: 145154585
• Molecular Formula: C43H51F2N7O
• Molecular Weight: 719.93 g/mol
• Exact Mass: 719.41
• IUPAC Name: 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one
• SMILES: C=N/C=C(\NCC1CC2(CC2)CN1C)C1C=CC2=C(C1)C(F)(F)c1cc(-c3ccc4nc(C5C6CCC(C6)N5C(=O)C(NC)C(C)C)[nH]c4c3)ccc12
• InChI: InChI=1S/C43H51F2N7O/c1-24(2)38(47-4)41(53)52-29-10-6-28(16-29)39(52)40-49-35-13-9-26(19-36(35)50-40)25-7-11-31-32-12-8-27(18-34(32)43(44,45)33(31)17-25)37(22-46-3)48-21-30-20-42(14-15-42)23-51(30)5/h7-9,11-13,17,19,22,24,27-30,38-39,47-48H,3,6,10,14-16,18,20-21,23H2,1-2,4-5H3,(H,49,50)/b37-22-
• InChIKey: RWGNTNHJPOUGAX-GKVNEZTPSA-N
• XLogP: 7.58
• TPSA: 88.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.93
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one?

The IUPAC name of 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one (CID 145154585) is 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one.

What is the SMILES notation for 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one?

The canonical SMILES for 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one is C=N/C=C(\NCC1CC2(CC2)CN1C)C1C=CC2=C(C1)C(F)(F)c1cc(-c3ccc4nc(C5C6CCC(C6)N5C(=O)C(NC)C(C)C)[nH]c4c3)ccc12.

What is the InChIKey of 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one?

The InChIKey is RWGNTNHJPOUGAX-GKVNEZTPSA-N. The full InChI is InChI=1S/C43H51F2N7O/c1-24(2)38(47-4)41(53)52-29-10-6-28(16-29)39(52)40-49-35-13-9-26(19-36(35)50-40)25-7-11-31-32-12-8-27(18-34(32)43(44,45)33(31)17-25)37(22-46-3)48-21-30-20-42(14-15-42)23-51(30)5/h7-9,11-13,17,19,22,24,27-30,38-39,47-48H,3,6,10,14-16,18,20-21,23H2,1-2,4-5H3,(H,49,50)/b37-22-.

What are the key properties of 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one?

1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one has a molecular weight of 719.93 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[9,9-difluoro-7-[(Z)-1-[(5-methyl-5-azaspiro[2.4]heptan-6-yl)methylamino]-2-(methylideneamino)ethenyl]-7,8-dihydrofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 145154585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).