3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C44H48ClF2N11O4 — CID 170433707

About 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433707) has the molecular formula C44H48ClF2N11O4 and a molecular weight of 868.39 g/mol. Its IUPAC name is 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170433707
• Molecular Formula: C44H48ClF2N11O4
• Molecular Weight: 868.39 g/mol
• Exact Mass: 867.35
• IUPAC Name: 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)[C@H](C6CC6)N5)n4)CC3)c21
• InChI: InChI=1S/C44H48ClF2N11O4/c1-54-32-10-8-25(16-30(32)36-38(42(54)61)62-22-44(46,47)39(51-36)24-6-7-24)49-40-31(45)18-48-43(52-40)56-14-12-23(13-15-56)19-57-20-27-17-26(57)21-58(27)33-5-3-4-28-35(53-55(2)37(28)33)29-9-11-34(59)50-41(29)60/h3-5,8,10,16,18,23-24,26-27,29,39,51H,6-7,9,11-15,17,19-22H2,1-2H3,(H,48,49,52)(H,50,59,60)/t26-,27-,29?,39+/m1/s1
• InChIKey: BEQOCPNHASLCCC-AXPOAPNQSA-N
• XLogP: 5.53
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.39
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433707) is 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)[C@H](C6CC6)N5)n4)CC3)c21.

What is the InChIKey of 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is BEQOCPNHASLCCC-AXPOAPNQSA-N. The full InChI is InChI=1S/C44H48ClF2N11O4/c1-54-32-10-8-25(16-30(32)36-38(42(54)61)62-22-44(46,47)39(51-36)24-6-7-24)49-40-31(45)18-48-43(52-40)56-14-12-23(13-15-56)19-57-20-27-17-26(57)21-58(27)33-5-3-4-28-35(53-55(2)37(28)33)29-9-11-34(59)50-41(29)60/h3-5,8,10,16,18,23-24,26-27,29,39,51H,6-7,9,11-15,17,19-22H2,1-2H3,(H,48,49,52)(H,50,59,60)/t26-,27-,29?,39+/m1/s1.

What are the key properties of 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 868.39 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(1R,4R)-5-[[1-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).