4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H49ClF2N10O6 — CID 170433142

About 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170433142) has the molecular formula C45H49ClF2N10O6 and a molecular weight of 899.40 g/mol. Its IUPAC name is 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170433142
• Molecular Formula: C45H49ClF2N10O6
• Molecular Weight: 899.40 g/mol
• Exact Mass: 898.35
• IUPAC Name: 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(C)n1c(=O)c2c(c3cc(Nc4nc(N5CCN(CC6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
• InChI: InChI=1S/C45H49ClF2N10O6/c1-24(2)57-31-9-8-27(20-29(31)36-37(43(57)63)64-23-45(47,48)38(52-36)26-6-7-26)50-39-30(46)21-49-44(53-39)56-18-16-54(17-19-56)22-25-12-14-55(15-13-25)32-5-3-4-28-35(32)42(62)58(41(28)61)33-10-11-34(59)51-40(33)60/h3-5,8-9,20-21,24-26,33,38,52H,6-7,10-19,22-23H2,1-2H3,(H,49,50,53)(H,51,59,60)/t33?,38-/m0/s1
• InChIKey: WMKGOJMNOZBMCR-XGAAXKDISA-N
• XLogP: 5.43
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	5.43
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 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170433142) is 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)n1c(=O)c2c(c3cc(Nc4nc(N5CCN(CC6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2.

What is the InChIKey of 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WMKGOJMNOZBMCR-XGAAXKDISA-N. The full InChI is InChI=1S/C45H49ClF2N10O6/c1-24(2)57-31-9-8-27(20-29(31)36-37(43(57)63)64-23-45(47,48)38(52-36)26-6-7-26)50-39-30(46)21-49-44(53-39)56-18-16-54(17-19-56)22-25-12-14-55(15-13-25)32-5-3-4-28-35(32)42(62)58(41(28)61)33-10-11-34(59)51-40(33)60/h3-5,8-9,20-21,24-26,33,38,52H,6-7,10-19,22-23H2,1-2H3,(H,49,50,53)(H,51,59,60)/t33?,38-/m0/s1.

What are the key properties of 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 899.40 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170433142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).