3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione

C45H47ClF3N9O5 — CID 176935965

About 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 176935965) has the molecular formula C45H47ClF3N9O5 and a molecular weight of 886.38 g/mol. Its IUPAC name is 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 176935965
• Molecular Formula: C45H47ClF3N9O5
• Molecular Weight: 886.38 g/mol
• Exact Mass: 885.33
• IUPAC Name: 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1Nc2c(c(=O)n(C)c3cc(F)c(Nc4nc(N5CCC(CN6CCC(c7ccc8c9c(cccc79)C(O)N8C7CCC(=O)NC7=O)CC6)CC5)ncc4Cl)cc23)OCC1(F)F
• InChI: InChI=1S/C45H47ClF3N9O5/c1-23-45(48,49)22-63-39-38(51-23)29-18-32(31(47)19-35(29)55(2)43(39)62)52-40-30(46)20-50-44(54-40)57-16-10-24(11-17-57)21-56-14-12-25(13-15-56)26-6-7-33-37-27(26)4-3-5-28(37)42(61)58(33)34-8-9-36(59)53-41(34)60/h3-7,18-20,23-25,34,42,51,61H,8-17,21-22H2,1-2H3,(H,50,52,54)(H,53,59,60)
• InChIKey: SOWUXKZQYPWJNO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 157.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.38
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
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-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione (CID 176935965) is 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione is CC1Nc2c(c(=O)n(C)c3cc(F)c(Nc4nc(N5CCC(CN6CCC(c7ccc8c9c(cccc79)C(O)N8C7CCC(=O)NC7=O)CC6)CC5)ncc4Cl)cc23)OCC1(F)F.

What is the InChIKey of 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is SOWUXKZQYPWJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClF3N9O5/c1-23-45(48,49)22-63-39-38(51-23)29-18-32(31(47)19-35(29)55(2)43(39)62)52-40-30(46)20-50-44(54-40)57-16-10-24(11-17-57)21-56-14-12-25(13-15-56)26-6-7-33-37-27(26)4-3-5-28(37)42(61)58(33)34-8-9-36(59)53-41(34)60/h3-7,18-20,23-25,34,42,51,61H,8-17,21-22H2,1-2H3,(H,50,52,54)(H,53,59,60).

What are the key properties of 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 886.38 g/mol, XLogP of 6.56, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[1-[5-chloro-4-[(3,3,9-trifluoro-2,7-dimethyl-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]-2-hydroxy-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176935965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).