3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C45H51ClF3N11O4 — CID 176935968

About 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176935968) has the molecular formula C45H51ClF3N11O4 and a molecular weight of 902.42 g/mol. Its IUPAC name is 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176935968
• Molecular Formula: C45H51ClF3N11O4
• Molecular Weight: 902.42 g/mol
• Exact Mass: 901.38
• IUPAC Name: 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5ncc(Cl)c(Nc6cc7c8c(c(=O)n(C)c7cc6F)OCC(F)(F)C(C6CC6)N8)n5)CC4)CC3(C)C)cc21
• InChI: InChI=1S/C45H51ClF3N11O4/c1-44(2)22-58(15-16-60(44)26-7-8-27-34(17-26)57(4)55-36(27)28-9-10-35(61)52-41(28)62)21-24-11-13-59(14-12-24)43-50-20-30(46)40(54-43)51-32-18-29-33(19-31(32)47)56(3)42(63)38-37(29)53-39(25-5-6-25)45(48,49)23-64-38/h7-8,17-20,24-25,28,39,53H,5-6,9-16,21-23H2,1-4H3,(H,50,51,54)(H,52,61,62)
• InChIKey: VELZEFGTASQTIJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.42
LogP ≤ 5	6.31
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-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176935968) is 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5ncc(Cl)c(Nc6cc7c8c(c(=O)n(C)c7cc6F)OCC(F)(F)C(C6CC6)N8)n5)CC4)CC3(C)C)cc21.

What is the InChIKey of 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is VELZEFGTASQTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClF3N11O4/c1-44(2)22-58(15-16-60(44)26-7-8-27-34(17-26)57(4)55-36(27)28-9-10-35(61)52-41(28)62)21-24-11-13-59(14-12-24)43-50-20-30(46)40(54-43)51-32-18-29-33(19-31(32)47)56(3)42(63)38-37(29)53-39(25-5-6-25)45(48,49)23-64-38/h7-8,17-20,24-25,28,39,53H,5-6,9-16,21-23H2,1-4H3,(H,50,51,54)(H,52,61,62).

What are the key properties of 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 902.42 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[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]piperidin-4-yl]methyl]-2,2-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176935968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).