N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C46H46F2N6O8 — CID 162624807

About N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 162624807) has the molecular formula C46H46F2N6O8 and a molecular weight of 848.90 g/mol. Its IUPAC name is N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 162624807
• Molecular Formula: C46H46F2N6O8
• Molecular Weight: 848.90 g/mol
• Exact Mass: 848.33
• IUPAC Name: N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ccc(CCC(=O)N3C[C@H]4CCN(C(=O)c5cccc(-c6nc(NC(=O)C7(c8ccc9c(c8)OC(F)(F)O9)CC7)ccc6C)c5)CC[C@H]4C3)o2)C(=O)C1
• InChI: InChI=1S/C46H46F2N6O8/c1-3-38(55)52-21-22-54(40(57)27-52)41-14-10-34(60-41)9-13-39(56)53-25-31-15-19-51(20-16-32(31)26-53)43(58)30-6-4-5-29(23-30)42-28(2)7-12-37(49-42)50-44(59)45(17-18-45)33-8-11-35-36(24-33)62-46(47,48)61-35/h3-8,10-12,14,23-24,31-32H,1,9,13,15-22,25-27H2,2H3,(H,49,50,59)/t31-,32+
• InChIKey: WGPSCSVRJINLID-MEKGRNQZSA-N
• XLogP: 5.95
• TPSA: 154.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.90
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
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 N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 162624807) is N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)N3C[C@H]4CCN(C(=O)c5cccc(-c6nc(NC(=O)C7(c8ccc9c(c8)OC(F)(F)O9)CC7)ccc6C)c5)CC[C@H]4C3)o2)C(=O)C1.

What is the InChIKey of N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is WGPSCSVRJINLID-MEKGRNQZSA-N. The full InChI is InChI=1S/C46H46F2N6O8/c1-3-38(55)52-21-22-54(40(57)27-52)41-14-10-34(60-41)9-13-39(56)53-25-31-15-19-51(20-16-32(31)26-53)43(58)30-6-4-5-29(23-30)42-28(2)7-12-37(49-42)50-44(59)45(17-18-45)33-8-11-35-36(24-33)62-46(47,48)61-35/h3-8,10-12,14,23-24,31-32H,1,9,13,15-22,25-27H2,2H3,(H,49,50,59)/t31-,32+.

What are the key properties of N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 848.90 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[(3aR,8aS)-2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carbonyl]phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162624807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).