3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione

C39H41ClF2N10O4 — CID 170616746

About 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170616746) has the molecular formula C39H41ClF2N10O4 and a molecular weight of 787.27 g/mol. Its IUPAC name is 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170616746
• Molecular Formula: C39H41ClF2N10O4
• Molecular Weight: 787.27 g/mol
• Exact Mass: 786.30
• IUPAC Name: 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CN(c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1)C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)CC1
• InChI: InChI=1S/C39H41ClF2N10O4/c1-49(23-7-8-24-29(17-23)51(3)48-31(24)25-9-11-30(53)45-36(25)54)22-12-14-52(15-13-22)38-43-18-27(40)35(47-38)44-21-6-10-28-26(16-21)32-33(37(55)50(28)2)56-19-39(41,42)34(46-32)20-4-5-20/h6-8,10,16-18,20,22,25,34,46H,4-5,9,11-15,19H2,1-3H3,(H,43,44,47)(H,45,53,54)
• InChIKey: XMHQUICMRQHIDI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 151.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.27
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170616746) is 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is CN(c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1)C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)CC1.

What is the InChIKey of 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is XMHQUICMRQHIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF2N10O4/c1-49(23-7-8-24-29(17-23)51(3)48-31(24)25-9-11-30(53)45-36(25)54)22-12-14-52(15-13-22)38-43-18-27(40)35(47-38)44-21-6-10-28-26(16-21)32-33(37(55)50(28)2)56-19-39(41,42)34(46-32)20-4-5-20/h6-8,10,16-18,20,22,25,34,46H,4-5,9,11-15,19H2,1-3H3,(H,43,44,47)(H,45,53,54).

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

3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 787.27 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170616746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).