3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C44H45ClF6N10O4 — CID 176936056

About 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936056) has the molecular formula C44H45ClF6N10O4 and a molecular weight of 927.35 g/mol. Its IUPAC name is 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936056
• Molecular Formula: C44H45ClF6N10O4
• Molecular Weight: 927.35 g/mol
• Exact Mass: 926.32
• IUPAC Name: 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(C3CCN(CC4CCN(c5ncc(Cl)c(Nc6cc7c8c(c(=O)n(C)c7cc6F)OCC(F)(F)C(C6CC6)N8)n5)CC4F)CC3)c(F)c21
• InChI: InChI=1S/C44H45ClF6N10O4/c1-58-31-15-27(46)30(14-24(31)36-38(42(58)64)65-19-44(50,51)39(55-36)21-3-4-21)53-40-26(45)16-52-43(56-40)61-12-9-22(29(48)18-61)17-60-10-7-20(8-11-60)33-28(47)13-25-35(57-59(2)37(25)34(33)49)23-5-6-32(62)54-41(23)63/h13-16,20-23,29,39,55H,3-12,17-19H2,1-2H3,(H,52,53,56)(H,54,62,63)
• InChIKey: VWRXQYMTQMYJTI-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 151.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.35
LogP ≤ 5	6.81
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-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936056) is 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(C3CCN(CC4CCN(c5ncc(Cl)c(Nc6cc7c8c(c(=O)n(C)c7cc6F)OCC(F)(F)C(C6CC6)N8)n5)CC4F)CC3)c(F)c21.

What is the InChIKey of 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is VWRXQYMTQMYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClF6N10O4/c1-58-31-15-27(46)30(14-24(31)36-38(42(58)64)65-19-44(50,51)39(55-36)21-3-4-21)53-40-26(45)16-52-43(56-40)61-12-9-22(29(48)18-61)17-60-10-7-20(8-11-60)33-28(47)13-25-35(57-59(2)37(25)34(33)49)23-5-6-32(62)54-41(23)63/h13-16,20-23,29,39,55H,3-12,17-19H2,1-2H3,(H,52,53,56)(H,54,62,63).

What are the key properties of 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 927.35 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).