3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C42H42ClF5N10O4 — CID 170616782

About 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170616782) has the molecular formula C42H42ClF5N10O4 and a molecular weight of 881.31 g/mol. Its IUPAC name is 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170616782
• Molecular Formula: C42H42ClF5N10O4
• Molecular Weight: 881.31 g/mol
• Exact Mass: 880.30
• IUPAC Name: 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCC4(CC3C(F)(F)F)CN(c3ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)C(C6CC6)N5)n3)C4)cc21
• InChI: InChI=1S/C42H42ClF5N10O4/c1-56-29-9-6-21(13-25(29)33-34(38(56)61)62-19-41(44,45)35(53-33)20-3-4-20)51-36-27(43)16-49-39(54-36)58-17-40(18-58)12-11-28(26(15-40)42(46,47)48)50-22-5-7-23-30(14-22)57(2)55-32(23)24-8-10-31(59)52-37(24)60/h5-7,9,13-14,16,20,24,26,28,35,50,53H,3-4,8,10-12,15,17-19H2,1-2H3,(H,49,51,54)(H,52,59,60)
• InChIKey: BCRDAYMDZCXWNU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 160.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.31
LogP ≤ 5	7.00
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-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170616782) is 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCC4(CC3C(F)(F)F)CN(c3ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)C(C6CC6)N5)n3)C4)cc21.

What is the InChIKey of 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is BCRDAYMDZCXWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClF5N10O4/c1-56-29-9-6-21(13-25(29)33-34(38(56)61)62-19-41(44,45)35(53-33)20-3-4-20)51-36-27(43)16-49-39(54-36)58-17-40(18-58)12-11-28(26(15-40)42(46,47)48)50-22-5-7-23-30(14-22)57(2)55-32(23)24-8-10-31(59)52-37(24)60/h5-7,9,13-14,16,20,24,26,28,35,50,53H,3-4,8,10-12,15,17-19H2,1-2H3,(H,49,51,54)(H,52,59,60).

What are the key properties of 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 881.31 g/mol, XLogP of 7.00, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[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]-6-(trifluoromethyl)-2-azaspiro[3.5]nonan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170616782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).