3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H58F3N7O6 — CID 171488042

About 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171488042) has the molecular formula C49H58F3N7O6 and a molecular weight of 898.04 g/mol. Its IUPAC name is 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171488042
• Molecular Formula: C49H58F3N7O6
• Molecular Weight: 898.04 g/mol
• Exact Mass: 897.44
• IUPAC Name: 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(O[C@H]3CCOC3)c(C3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2n1
• InChI: InChI=1S/C49H58F3N7O6/c1-28(35-6-5-7-39(44(35)50)49(51,52)48(3,4)63)53-45-38-24-42(65-34-16-21-64-27-34)37(23-40(38)54-29(2)55-45)31-14-17-57(18-15-31)25-30-12-19-58(20-13-30)33-8-9-36-32(22-33)26-59(47(36)62)41-10-11-43(60)56-46(41)61/h5-9,22-24,28,30-31,34,41,63H,10-21,25-27H2,1-4H3,(H,53,54,55)(H,56,60,61)/t28-,34+,41?/m1/s1
• InChIKey: XWHNHODNPMNTQQ-UWDSVFHTSA-N
• XLogP: 7.14
• TPSA: 149.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.04
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171488042) is 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(O[C@H]3CCOC3)c(C3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2n1.

What is the InChIKey of 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XWHNHODNPMNTQQ-UWDSVFHTSA-N. The full InChI is InChI=1S/C49H58F3N7O6/c1-28(35-6-5-7-39(44(35)50)49(51,52)48(3,4)63)53-45-38-24-42(65-34-16-21-64-27-34)37(23-40(38)54-29(2)55-45)31-14-17-57(18-15-31)25-30-12-19-58(20-13-30)33-8-9-36-32(22-33)26-59(47(36)62)41-10-11-43(60)56-46(41)61/h5-9,22-24,28,30-31,34,41,63H,10-21,25-27H2,1-4H3,(H,53,54,55)(H,56,60,61)/t28-,34+,41?/m1/s1.

What are the key properties of 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 898.04 g/mol, XLogP of 7.14, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171488042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).