3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C45H50ClF3N10O4 — CID 176936191

About 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936191) has the molecular formula C45H50ClF3N10O4 and a molecular weight of 887.41 g/mol. Its IUPAC name is 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936191
• Molecular Formula: C45H50ClF3N10O4
• Molecular Weight: 887.41 g/mol
• Exact Mass: 886.37
• IUPAC Name: 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CC(C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)CC1)N1CCC(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2F)CC1
• InChI: InChI=1S/C45H50ClF3N10O4/c1-23(58-16-14-25(15-17-58)28-7-8-29-36(55-57(3)38(29)35(28)47)30-9-11-34(60)52-42(30)61)24-12-18-59(19-13-24)44-50-21-32(46)41(54-44)51-27-6-10-33-31(20-27)37-39(43(62)56(33)2)63-22-45(48,49)40(53-37)26-4-5-26/h6-8,10,20-21,23-26,30,40,53H,4-5,9,11-19,22H2,1-3H3,(H,50,51,54)(H,52,60,61)
• InChIKey: HLEHVBLMXIEOIG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 151.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.41
LogP ≤ 5	6.97
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-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936191) is 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is CC(C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)CC1)N1CCC(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2F)CC1.

What is the InChIKey of 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is HLEHVBLMXIEOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF3N10O4/c1-23(58-16-14-25(15-17-58)28-7-8-29-36(55-57(3)38(29)35(28)47)30-9-11-34(60)52-42(30)61)24-12-18-59(19-13-24)44-50-21-32(46)41(54-44)51-27-6-10-33-31(20-27)37-39(43(62)56(33)2)63-22-45(48,49)40(53-37)26-4-5-26/h6-8,10,20-21,23-26,30,40,53H,4-5,9,11-19,22H2,1-3H3,(H,50,51,54)(H,52,60,61).

What are the key properties of 3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[1-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 887.41 g/mol, XLogP of 6.97, 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-[1-[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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).