3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C40H43ClF2N10O4 — CID 170432360

About 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432360) has the molecular formula C40H43ClF2N10O4 and a molecular weight of 801.30 g/mol. Its IUPAC name is 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432360
• Molecular Formula: C40H43ClF2N10O4
• Molecular Weight: 801.30 g/mol
• Exact Mass: 800.31
• IUPAC Name: 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCC(CNc4ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)[C@H](C6CC6)N5)n4)CC3)cc21
• InChI: InChI=1S/C40H43ClF2N10O4/c1-52-29-13-10-23(15-27(29)33-34(38(52)56)57-19-40(42,43)35(49-33)21-5-6-21)47-36-28(41)18-45-39(50-36)44-17-20-3-7-22(8-4-20)46-24-9-11-25-30(16-24)53(2)51-32(25)26-12-14-31(54)48-37(26)55/h9-11,13,15-16,18,20-22,26,35,46,49H,3-8,12,14,17,19H2,1-2H3,(H,48,54,55)(H2,44,45,47,50)/t20?,22?,26?,35-/m0/s1
• InChIKey: HYOMIDPNIBLTSW-VZDREHFQSA-N
• XLogP: 6.43
• TPSA: 169.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.30
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
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-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432360) is 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCC(CNc4ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)[C@H](C6CC6)N5)n4)CC3)cc21.

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

The InChIKey is HYOMIDPNIBLTSW-VZDREHFQSA-N. The full InChI is InChI=1S/C40H43ClF2N10O4/c1-52-29-13-10-23(15-27(29)33-34(38(52)56)57-19-40(42,43)35(49-33)21-5-6-21)47-36-28(41)18-45-39(50-36)44-17-20-3-7-22(8-4-20)46-24-9-11-25-30(16-24)53(2)51-32(25)26-12-14-31(54)48-37(26)55/h9-11,13,15-16,18,20-22,26,35,46,49H,3-8,12,14,17,19H2,1-2H3,(H,48,54,55)(H2,44,45,47,50)/t20?,22?,26?,35-/m0/s1.

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

3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 801.30 g/mol, XLogP of 6.43, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[[[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]amino]methyl]cyclohexyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).