3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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

C44H48ClF3N10O4 — CID 170617131

About 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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 170617131) has the molecular formula C44H48ClF3N10O4 and a molecular weight of 873.38 g/mol. Its IUPAC name is 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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: 170617131
• Molecular Formula: C44H48ClF3N10O4
• Molecular Weight: 873.38 g/mol
• Exact Mass: 872.35
• IUPAC Name: 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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)c2ccc(C3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6F)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n5)CC4)CC3)cc21
• InChI: InChI=1S/C44H48ClF3N10O4/c1-55-31-9-8-30(35(46)34(31)37-38(42(55)61)62-22-44(47,48)39(52-37)25-3-4-25)50-40-29(45)20-49-43(53-40)58-17-11-23(12-18-58)21-57-15-13-24(14-16-57)26-5-6-27-32(19-26)56(2)54-36(27)28-7-10-33(59)51-41(28)60/h5-6,8-9,19-20,23-25,28,39,52H,3-4,7,10-18,21-22H2,1-2H3,(H,49,50,53)(H,51,59,60)
• InChIKey: XJCGPNIPGLHPCL-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 151.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.38
LogP ≤ 5	6.59
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-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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 170617131) is 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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)c2ccc(C3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6F)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n5)CC4)CC3)cc21.

What is the InChIKey of 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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 XJCGPNIPGLHPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClF3N10O4/c1-55-31-9-8-30(35(46)34(31)37-38(42(55)61)62-22-44(47,48)39(52-37)25-3-4-25)50-40-29(45)20-49-43(53-40)58-17-11-23(12-18-58)21-57-15-13-24(14-16-57)26-5-6-27-32(19-26)56(2)54-36(27)28-7-10-33(59)51-41(28)60/h5-6,8-9,19-20,23-25,28,39,52H,3-4,7,10-18,21-22H2,1-2H3,(H,49,50,53)(H,51,59,60).

What are the key properties of 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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 873.38 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,11-trifluoro-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 170617131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).