3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C46H52ClF2N11O4 — CID 170432168

About 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432168) has the molecular formula C46H52ClF2N11O4 and a molecular weight of 896.44 g/mol. Its IUPAC name is 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432168
• Molecular Formula: C46H52ClF2N11O4
• Molecular Weight: 896.44 g/mol
• Exact Mass: 895.39
• IUPAC Name: 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCC5(CC4)CN(c4ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n4)C5)CC3)cc21
• InChI: InChI=1S/C46H52ClF2N11O4/c1-56-34-9-5-28(19-32(34)38-39(43(56)63)64-25-46(48,49)40(53-38)27-3-4-27)51-41-33(47)21-50-44(54-41)60-23-45(24-60)13-11-26(12-14-45)22-58-15-17-59(18-16-58)29-6-7-30-35(20-29)57(2)55-37(30)31-8-10-36(61)52-42(31)62/h5-7,9,19-21,26-27,31,40,53H,3-4,8,10-18,22-25H2,1-2H3,(H,50,51,54)(H,52,61,62)/t31?,40-/m0/s1
• InChIKey: FZEDNTOPDATKTN-GZTWYVNDSA-N
• XLogP: 6.17
• 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	896.44
LogP ≤ 5	6.17
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-[[(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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432168) is 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCC5(CC4)CN(c4ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n4)C5)CC3)cc21.

What is the InChIKey of 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is FZEDNTOPDATKTN-GZTWYVNDSA-N. The full InChI is InChI=1S/C46H52ClF2N11O4/c1-56-34-9-5-28(19-32(34)38-39(43(56)63)64-25-46(48,49)40(53-38)27-3-4-27)51-41-33(47)21-50-44(54-41)60-23-45(24-60)13-11-26(12-14-45)22-58-15-17-59(18-16-58)29-6-7-30-35(20-29)57(2)55-37(30)31-8-10-36(61)52-42(31)62/h5-7,9,19-21,26-27,31,40,53H,3-4,8,10-18,22-25H2,1-2H3,(H,50,51,54)(H,52,61,62)/t31?,40-/m0/s1.

What are the key properties of 3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[2-[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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 896.44 g/mol, XLogP of 6.17, 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-[[(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]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).