(E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate

C28H37FN6O6 — CID 153403256

About (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate

(E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate (PubChem CID 153403256) has the molecular formula C28H37FN6O6 and a molecular weight of 572.64 g/mol. Its IUPAC name is (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate.

Molecular Properties

• Compound Name: (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate
• PubChem CID: 153403256
• Molecular Formula: C28H37FN6O6
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.28
• IUPAC Name: (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate
• SMILES: CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(OC(C)(C)C)cc(F)cc3[nH]2)c1=O.COC(N)=O
• InChI: InChI=1S/C26H32FN5O4.C2H5NO2/c1-26(2,3)36-20-15-17(27)14-19-24(20)30-21(28-19)16-32-13-9-10-18(25(32)35)29-22(33)11-7-6-8-12-23(34)31(4)5;1-5-2(3)4/h8-10,12-15H,6-7,11,16H2,1-5H3,(H,28,30)(H,29,33);1H3,(H2,3,4)/b12-8+
• InChIKey: MRCKPFGCMRZJBM-MXZHIVQLSA-N
• XLogP: 3.55
• TPSA: 161.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate?

The IUPAC name of (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate (CID 153403256) is (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate.

What is the SMILES notation for (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate?

The canonical SMILES for (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate is CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(OC(C)(C)C)cc(F)cc3[nH]2)c1=O.COC(N)=O.

What is the InChIKey of (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate?

The InChIKey is MRCKPFGCMRZJBM-MXZHIVQLSA-N. The full InChI is InChI=1S/C26H32FN5O4.C2H5NO2/c1-26(2,3)36-20-15-17(27)14-19-24(20)30-21(28-19)16-32-13-9-10-18(25(32)35)29-22(33)11-7-6-8-12-23(34)31(4)5;1-5-2(3)4/h8-10,12-15H,6-7,11,16H2,1-5H3,(H,28,30)(H,29,33);1H3,(H2,3,4)/b12-8+;.

What are the key properties of (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate?

(E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate has a molecular weight of 572.64 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate is sourced from PubChem (CID 153403256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).