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

C45H52ClF2N11O4 — CID 170432663

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

3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432663) has the molecular formula C45H52ClF2N11O4 and a molecular weight of 884.43 g/mol. Its IUPAC name is 3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432663
• Molecular Formula: C45H52ClF2N11O4
• Molecular Weight: 884.43 g/mol
• Exact Mass: 883.39
• IUPAC Name: 3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n5)CC4(C)C)CC3)c21
• InChI: InChI=1S/C45H52ClF2N11O4/c1-44(2)23-59(15-14-26(44)22-57-16-18-58(19-17-57)33-7-5-6-28-35(54-56(4)37(28)33)29-11-13-34(60)51-41(29)61)43-49-21-31(46)40(53-43)50-27-10-12-32-30(20-27)36-38(42(62)55(32)3)63-24-45(47,48)39(52-36)25-8-9-25/h5-7,10,12,20-21,25-26,29,39,52H,8-9,11,13-19,22-24H2,1-4H3,(H,49,50,53)(H,51,60,61)
• InChIKey: YXMKLZAPIVPNOE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.43
LogP ≤ 5	6.03
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-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432663) is 3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n5)CC4(C)C)CC3)c21.

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

The InChIKey is YXMKLZAPIVPNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClF2N11O4/c1-44(2)23-59(15-14-26(44)22-57-16-18-58(19-17-57)33-7-5-6-28-35(54-56(4)37(28)33)29-11-13-34(60)51-41(29)61)43-49-21-31(46)40(53-43)50-27-10-12-32-30(20-27)36-38(42(62)55(32)3)63-24-45(47,48)39(52-36)25-8-9-25/h5-7,10,12,20-21,25-26,29,39,52H,8-9,11,13-19,22-24H2,1-4H3,(H,49,50,53)(H,51,60,61).

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

3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 884.43 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[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]-3,3-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).