(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide

C33H31F2N7O6 — CID 146348047

About (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide

(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide (PubChem CID 146348047) has the molecular formula C33H31F2N7O6 and a molecular weight of 659.65 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide.

Molecular Properties

• Compound Name: (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide
• PubChem CID: 146348047
• Molecular Formula: C33H31F2N7O6
• Molecular Weight: 659.65 g/mol
• Exact Mass: 659.23
• IUPAC Name: (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide
• SMILES: CN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ncco1)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O
• InChI: InChI=1S/C33H31F2N7O6/c1-41(2)28(43)11-4-3-7-24(38-31(45)32-36-14-16-47-32)30(44)39-25-9-6-15-42(33(25)46)18-27-37-23-8-5-10-26(29(23)40-27)48-19-20-12-13-21(34)17-22(20)35/h4-6,8-17,24H,3,7,18-19H2,1-2H3,(H,37,40)(H,38,45)(H,39,44)/b11-4+/t24-/m0/s1
• InChIKey: GDGIQLWAJIGGFX-BMJPBMPMSA-N
• XLogP: 3.78
• TPSA: 164.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?

The IUPAC name of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide (CID 146348047) is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide.

What is the SMILES notation for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?

The canonical SMILES for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ncco1)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O.

What is the InChIKey of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?

The InChIKey is GDGIQLWAJIGGFX-BMJPBMPMSA-N. The full InChI is InChI=1S/C33H31F2N7O6/c1-41(2)28(43)11-4-3-7-24(38-31(45)32-36-14-16-47-32)30(44)39-25-9-6-15-42(33(25)46)18-27-37-23-8-5-10-26(29(23)40-27)48-19-20-12-13-21(34)17-22(20)35/h4-6,8-17,24H,3,7,18-19H2,1-2H3,(H,37,40)(H,38,45)(H,39,44)/b11-4+/t24-/m0/s1.

What are the key properties of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide?

(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide has a molecular weight of 659.65 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(1,3-oxazole-2-carbonylamino)hept-2-enediamide is sourced from PubChem (CID 146348047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).