3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C45H50ClF2N11O4 — CID 170617097

About 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170617097) has the molecular formula C45H50ClF2N11O4 and a molecular weight of 882.42 g/mol. Its IUPAC name is 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170617097
• Molecular Formula: C45H50ClF2N11O4
• Molecular Weight: 882.42 g/mol
• Exact Mass: 881.37
• IUPAC Name: 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CC5CC4CN(c4ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n4)C5)CC3)cc21
• InChI: InChI=1S/C45H50ClF2N11O4/c1-55-34-9-5-28(17-32(34)38-39(43(55)62)63-23-45(47,48)40(52-38)25-3-4-25)50-41-33(46)19-49-44(53-41)59-20-24-15-26(27(16-24)22-59)21-57-11-13-58(14-12-57)29-6-7-30-35(18-29)56(2)54-37(30)31-8-10-36(60)51-42(31)61/h5-7,9,17-19,24-27,31,40,52H,3-4,8,10-16,20-23H2,1-2H3,(H,49,50,53)(H,51,60,61)
• InChIKey: RINPRLFYWVYGCO-UHFFFAOYSA-N
• XLogP: 5.64
• 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	882.42
LogP ≤ 5	5.64
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-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170617097) is 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CC5CC4CN(c4ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n4)C5)CC3)cc21.

What is the InChIKey of 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is RINPRLFYWVYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF2N11O4/c1-55-34-9-5-28(17-32(34)38-39(43(55)62)63-23-45(47,48)40(52-38)25-3-4-25)50-41-33(46)19-49-44(53-41)59-20-24-15-26(27(16-24)22-59)21-57-11-13-58(14-12-57)29-6-7-30-35(18-29)56(2)54-37(30)31-8-10-36(60)51-42(31)61/h5-7,9,17-19,24-27,31,40,52H,3-4,8,10-16,20-23H2,1-2H3,(H,49,50,53)(H,51,60,61).

What are the key properties of 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 882.42 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[3-[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-azabicyclo[3.2.1]octan-6-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170617097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).