3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C45H52ClF2N11O4 — CID 170432326

About 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432326) has the molecular formula C45H52ClF2N11O4 and a molecular weight of 884.43 g/mol. Its IUPAC name is 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432326
• Molecular Formula: C45H52ClF2N11O4
• Molecular Weight: 884.43 g/mol
• Exact Mass: 883.39
• IUPAC Name: 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)[C@@H](C)CN1CC1CCN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CC1
• InChI: InChI=1S/C45H52ClF2N11O4/c1-24-21-59(25(2)20-58(24)22-26-14-16-57(17-15-26)34-7-5-6-29-36(54-56(4)38(29)34)30-11-13-35(60)51-42(30)61)44-49-19-32(46)41(53-44)50-28-10-12-33-31(18-28)37-39(43(62)55(33)3)63-23-45(47,48)40(52-37)27-8-9-27/h5-7,10,12,18-19,24-27,30,40,52H,8-9,11,13-17,20-23H2,1-4H3,(H,49,50,53)(H,51,60,61)/t24-,25+,30?,40?/m1/s1
• InChIKey: KHZAQJNXQWLBTI-WJRAFMISSA-N
• XLogP: 6.17
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.43
LogP ≤ 5	6.17
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-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432326) is 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)[C@@H](C)CN1CC1CCN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CC1.

What is the InChIKey of 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is KHZAQJNXQWLBTI-WJRAFMISSA-N. The full InChI is InChI=1S/C45H52ClF2N11O4/c1-24-21-59(25(2)20-58(24)22-26-14-16-57(17-15-26)34-7-5-6-29-36(54-56(4)38(29)34)30-11-13-35(60)51-42(30)61)44-49-19-32(46)41(53-44)50-28-10-12-33-31(18-28)37-39(43(62)55(33)3)63-23-45(47,48)40(52-37)27-8-9-27/h5-7,10,12,18-19,24-27,30,40,52H,8-9,11,13-17,20-23H2,1-4H3,(H,49,50,53)(H,51,60,61)/t24-,25+,30?,40?/m1/s1.

What are the key properties of 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 884.43 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[(2R,5S)-4-[5-chloro-4-[(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]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).