3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione

C43H47ClF2N10O5 — CID 170433465

About 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433465) has the molecular formula C43H47ClF2N10O5 and a molecular weight of 857.36 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170433465
• Molecular Formula: C43H47ClF2N10O5
• Molecular Weight: 857.36 g/mol
• Exact Mass: 856.34
• IUPAC Name: 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(O[C@H]3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)C3)cc21
• InChI: InChI=1S/C43H47ClF2N10O5/c1-53-32-9-5-25(17-30(32)36-37(41(53)59)60-22-43(45,46)38(50-36)24-3-4-24)48-39-31(44)19-47-42(51-39)56-15-11-23(12-16-56)20-55-14-13-27(21-55)61-26-6-7-28-33(18-26)54(2)52-35(28)29-8-10-34(57)49-40(29)58/h5-7,9,17-19,23-24,27,29,38,50H,3-4,8,10-16,20-22H2,1-2H3,(H,47,48,51)(H,49,57,58)/t27-,29?,38-/m0/s1
• InChIKey: MUXHHQILYDDFNW-RNLIQYNASA-N
• XLogP: 5.72
• TPSA: 160.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.36
LogP ≤ 5	5.72
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-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433465) is 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(O[C@H]3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)C3)cc21.

What is the InChIKey of 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is MUXHHQILYDDFNW-RNLIQYNASA-N. The full InChI is InChI=1S/C43H47ClF2N10O5/c1-53-32-9-5-25(17-30(32)36-37(41(53)59)60-22-43(45,46)38(50-36)24-3-4-24)48-39-31(44)19-47-42(51-39)56-15-11-23(12-16-56)20-55-14-13-27(21-55)61-26-6-7-28-33(18-26)54(2)52-35(28)29-8-10-34(57)49-40(29)58/h5-7,9,17-19,23-24,27,29,38,50H,3-4,8,10-16,20-22H2,1-2H3,(H,47,48,51)(H,49,57,58)/t27-,29?,38-/m0/s1.

What are the key properties of 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 857.36 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[1-[5-chloro-4-[[(2S)-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]methyl]pyrrolidin-3-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).