methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate

C35H31FN6O4 — CID 169290644

About methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate

methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate (PubChem CID 169290644) has the molecular formula C35H31FN6O4 and a molecular weight of 618.67 g/mol. Its IUPAC name is methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate
• PubChem CID: 169290644
• Molecular Formula: C35H31FN6O4
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.24
• IUPAC Name: methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate
• SMILES: [C-]#[N+]C1(Cn2c(CN3CCN(c4cccc5c4OC(C)(c4ccc(C#N)cc4F)O5)C4CC43)nc3ccc(C(=O)OC)cc32)CC1
• InChI: InChI=1S/C35H31FN6O4/c1-34(23-9-7-21(18-37)15-24(23)36)45-30-6-4-5-26(32(30)46-34)41-14-13-40(28-17-29(28)41)19-31-39-25-10-8-22(33(43)44-3)16-27(25)42(31)20-35(38-2)11-12-35/h4-10,15-16,28-29H,11-14,17,19-20H2,1,3H3
• InChIKey: OOTUPVPWWIIRCM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate (CID 169290644) is methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate is [C-]#[N+]C1(Cn2c(CN3CCN(c4cccc5c4OC(C)(c4ccc(C#N)cc4F)O5)C4CC43)nc3ccc(C(=O)OC)cc32)CC1.

What is the InChIKey of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate?

The InChIKey is OOTUPVPWWIIRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN6O4/c1-34(23-9-7-21(18-37)15-24(23)36)45-30-6-4-5-26(32(30)46-34)41-14-13-40(28-17-29(28)41)19-31-39-25-10-8-22(33(43)44-3)16-27(25)42(31)20-35(38-2)11-12-35/h4-10,15-16,28-29H,11-14,17,19-20H2,1,3H3.

What are the key properties of methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate?

methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 618.67 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 169290644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).