N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C50H55F2N9O7 — CID 166855429

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 166855429) has the molecular formula C50H55F2N9O7 and a molecular weight of 932.04 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 166855429
• Molecular Formula: C50H55F2N9O7
• Molecular Weight: 932.04 g/mol
• Exact Mass: 931.42
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C1CCC(N2C(=O)c3cc(NCCCCCCC(=O)N4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)ccc3C2O)C(=O)N1
• InChI: InChI=1S/C50H55F2N9O7/c51-32-24-31(25-33(52)27-32)23-30-6-11-41-40(26-30)46(58-57-41)56-47(64)38-10-8-36(29-42(38)54-34-14-21-68-22-15-34)59-17-19-60(20-18-59)45(63)5-3-1-2-4-16-53-35-7-9-37-39(28-35)50(67)61(49(37)66)43-12-13-44(62)55-48(43)65/h6-11,24-29,34,43,49,53-54,66H,1-5,12-23H2,(H,55,62,65)(H2,56,57,58,64)
• InChIKey: AHCUGCIZIHWQRB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 201.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	932.04
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 166855429) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C1CCC(N2C(=O)c3cc(NCCCCCCC(=O)N4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)ccc3C2O)C(=O)N1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is AHCUGCIZIHWQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55F2N9O7/c51-32-24-31(25-33(52)27-32)23-30-6-11-41-40(26-30)46(58-57-41)56-47(64)38-10-8-36(29-42(38)54-34-14-21-68-22-15-34)59-17-19-60(20-18-59)45(63)5-3-1-2-4-16-53-35-7-9-37-39(28-35)50(67)61(49(37)66)43-12-13-44(62)55-48(43)65/h6-11,24-29,34,43,49,53-54,66H,1-5,12-23H2,(H,55,62,65)(H2,56,57,58,64).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 932.04 g/mol, XLogP of 6.24, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 166855429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).