3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C44H49ClF2N10O4 — CID 170432831

About 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432831) has the molecular formula C44H49ClF2N10O4 and a molecular weight of 855.39 g/mol. Its IUPAC name is 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432831
• Molecular Formula: C44H49ClF2N10O4
• Molecular Weight: 855.39 g/mol
• Exact Mass: 854.36
• IUPAC Name: 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)CC3)c21
• InChI: InChI=1S/C44H49ClF2N10O4/c1-54-33-10-8-27(20-31(33)36-38(42(54)60)61-23-44(46,47)39(51-36)26-6-7-26)49-40-32(45)21-48-43(52-40)57-18-12-24(13-19-57)22-56-16-14-25(15-17-56)28-4-3-5-29-35(53-55(2)37(28)29)30-9-11-34(58)50-41(30)59/h3-5,8,10,20-21,24-26,30,39,51H,6-7,9,11-19,22-23H2,1-2H3,(H,48,49,52)(H,50,58,59)/t30?,39-/m0/s1
• InChIKey: YKEMNBZVNVZVTK-JKHGEEAXSA-N
• XLogP: 6.45
• TPSA: 151.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.39
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432831) is 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)CC3)c21.

What is the InChIKey of 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is YKEMNBZVNVZVTK-JKHGEEAXSA-N. The full InChI is InChI=1S/C44H49ClF2N10O4/c1-54-33-10-8-27(20-31(33)36-38(42(54)60)61-23-44(46,47)39(51-36)26-6-7-26)49-40-32(45)21-48-43(52-40)57-18-12-24(13-19-57)22-56-16-14-25(15-17-56)28-4-3-5-29-35(53-55(2)37(28)29)30-9-11-34(58)50-41(30)59/h3-5,8,10,20-21,24-26,30,39,51H,6-7,9,11-19,22-23H2,1-2H3,(H,48,49,52)(H,50,58,59)/t30?,39-/m0/s1.

What are the key properties of 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 855.39 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[[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]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).