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

C45H50ClF2N9O4 — CID 170433282

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

3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433282) has the molecular formula C45H50ClF2N9O4 and a molecular weight of 854.40 g/mol. Its IUPAC name is 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170433282
• Molecular Formula: C45H50ClF2N9O4
• Molecular Weight: 854.40 g/mol
• Exact Mass: 853.36
• IUPAC Name: 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(c5cc(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)c(Cl)cn5)CC4)CC3)cc21
• InChI: InChI=1S/C45H50ClF2N9O4/c1-54-35-9-6-29(20-32(35)40-41(44(54)60)61-24-45(47,48)42(52-40)27-3-4-27)50-34-21-37(49-22-33(34)46)57-17-11-25(12-18-57)23-56-15-13-26(14-16-56)28-5-7-30-36(19-28)55(2)53-39(30)31-8-10-38(58)51-43(31)59/h5-7,9,19-22,25-27,31,42,52H,3-4,8,10-18,23-24H2,1-2H3,(H,49,50)(H,51,58,59)
• InChIKey: YLKUPDJLEKITJG-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 138.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.40
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433282) is 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(c5cc(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)c(Cl)cn5)CC4)CC3)cc21.

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

The InChIKey is YLKUPDJLEKITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF2N9O4/c1-54-35-9-6-29(20-32(35)40-41(44(54)60)61-24-45(47,48)42(52-40)27-3-4-27)50-34-21-37(49-22-33(34)46)57-17-11-25(12-18-57)23-56-15-13-26(14-16-56)28-5-7-30-36(19-28)55(2)53-39(30)31-8-10-38(58)51-43(31)59/h5-7,9,19-22,25-27,31,42,52H,3-4,8,10-18,23-24H2,1-2H3,(H,49,50)(H,51,58,59).

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

3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 854.40 g/mol, XLogP of 7.05, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[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]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).