3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C46H50ClF4N11O4 — CID 176936195

About 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936195) has the molecular formula C46H50ClF4N11O4 and a molecular weight of 932.42 g/mol. Its IUPAC name is 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936195
• Molecular Formula: C46H50ClF4N11O4
• Molecular Weight: 932.42 g/mol
• Exact Mass: 931.37
• IUPAC Name: 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCN(CC4CCC5(CC4)CN(c4ncc(Cl)c(Nc6cc7c8c(c(=O)n(C)c7cc6F)OCC(F)(F)C(C6CC6)N8)n4)C5)CC3)cc21
• InChI: InChI=1S/C46H50ClF4N11O4/c1-58-33-17-30(48)32(16-28(33)38-39(43(58)65)66-23-46(50,51)40(55-38)25-3-4-25)53-41-29(47)19-52-44(56-41)62-21-45(22-62)9-7-24(8-10-45)20-60-11-13-61(14-12-60)35-18-34-27(15-31(35)49)37(57-59(34)2)26-5-6-36(63)54-42(26)64/h15-19,24-26,40,55H,3-14,20-23H2,1-2H3,(H,52,53,56)(H,54,63,64)
• InChIKey: JQPGBLXUPUZBEJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.42
LogP ≤ 5	6.45
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-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936195) is 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCN(CC4CCC5(CC4)CN(c4ncc(Cl)c(Nc6cc7c8c(c(=O)n(C)c7cc6F)OCC(F)(F)C(C6CC6)N8)n4)C5)CC3)cc21.

What is the InChIKey of 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is JQPGBLXUPUZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClF4N11O4/c1-58-33-17-30(48)32(16-28(33)38-39(43(58)65)66-23-46(50,51)40(55-38)25-3-4-25)53-41-29(47)19-52-44(56-41)62-21-45(22-62)9-7-24(8-10-45)20-60-11-13-61(14-12-60)35-18-34-27(15-31(35)49)37(57-59(34)2)26-5-6-36(63)54-42(26)64/h15-19,24-26,40,55H,3-14,20-23H2,1-2H3,(H,52,53,56)(H,54,63,64).

What are the key properties of 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 932.42 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[2-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).