methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C36H39F2N7O3 — CID 134422438

About methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134422438) has the molecular formula C36H39F2N7O3 and a molecular weight of 655.75 g/mol. Its IUPAC name is methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 134422438
• Molecular Formula: C36H39F2N7O3
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.31
• IUPAC Name: methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(C)Cc1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]5)ccc3-4)cc2[nH]1
• InChI: InChI=1S/C36H39F2N7O3/c1-5-13-44(3)20-33-41-29-12-9-23(17-30(29)42-33)22-7-10-25-26-11-8-24(16-28(26)36(37,38)27(25)15-22)31-18-39-32(43-31)21-45(14-6-2)34(46)19-40-35(47)48-4/h7-12,15-18H,5-6,13-14,19-21H2,1-4H3,(H,39,43)(H,40,47)(H,41,42)
• InChIKey: WQNKKYFWJMNTRY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 119.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134422438) is methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(C)Cc1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]5)ccc3-4)cc2[nH]1.

What is the InChIKey of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is WQNKKYFWJMNTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N7O3/c1-5-13-44(3)20-33-41-29-12-9-23(17-30(29)42-33)22-7-10-25-26-11-8-24(16-28(26)36(37,38)27(25)15-22)31-18-39-32(43-31)21-45(14-6-2)34(46)19-40-35(47)48-4/h7-12,15-18H,5-6,13-14,19-21H2,1-4H3,(H,39,43)(H,40,47)(H,41,42).

What are the key properties of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 655.75 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).