3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C41H44ClF2N11O4 — CID 170433383

About 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433383) has the molecular formula C41H44ClF2N11O4 and a molecular weight of 828.32 g/mol. Its IUPAC name is 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170433383
• Molecular Formula: C41H44ClF2N11O4
• Molecular Weight: 828.32 g/mol
• Exact Mass: 827.32
• IUPAC Name: 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(N4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)C3)cc21
• InChI: InChI=1S/C41H44ClF2N11O4/c1-51-30-9-5-23(17-28(30)34-35(39(51)58)59-21-41(43,44)36(48-34)22-3-4-22)46-37-29(42)19-45-40(49-37)54-15-13-53(14-16-54)25-11-12-55(20-25)24-6-7-26-31(18-24)52(2)50-33(26)27-8-10-32(56)47-38(27)57/h5-7,9,17-19,22,25,27,36,48H,3-4,8,10-16,20-21H2,1-2H3,(H,45,46,49)(H,47,56,57)/t25?,27?,36-/m0/s1
• InChIKey: XTLDQYFLZXPLKZ-JCMZWMEWSA-N
• XLogP: 4.75
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.32
LogP ≤ 5	4.75
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-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433383) is 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(N4CCN(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-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is XTLDQYFLZXPLKZ-JCMZWMEWSA-N. The full InChI is InChI=1S/C41H44ClF2N11O4/c1-51-30-9-5-23(17-28(30)34-35(39(51)58)59-21-41(43,44)36(48-34)22-3-4-22)46-37-29(42)19-45-40(49-37)54-15-13-53(14-16-54)25-11-12-55(20-25)24-6-7-26-31(18-24)52(2)50-33(26)27-8-10-32(56)47-38(27)57/h5-7,9,17-19,22,25,27,36,48H,3-4,8,10-16,20-21H2,1-2H3,(H,45,46,49)(H,47,56,57)/t25?,27?,36-/m0/s1.

What are the key properties of 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 828.32 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[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]piperazin-1-yl]pyrrolidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).