3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C44H49ClF3N11O4 — CID 170432935

About 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432935) has the molecular formula C44H49ClF3N11O4 and a molecular weight of 888.40 g/mol. Its IUPAC name is 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432935
• Molecular Formula: C44H49ClF3N11O4
• Molecular Weight: 888.40 g/mol
• Exact Mass: 887.36
• IUPAC Name: 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)CC[C@@H]1CN1CCN(c2cc3c(cc2F)c(C2CCC(=O)NC2=O)nn3C)CC1
• InChI: InChI=1S/C44H49ClF3N11O4/c1-23-20-59(11-10-25(23)21-57-12-14-58(15-13-57)34-18-33-29(17-31(34)46)36(54-56(33)3)27-7-9-35(60)51-41(27)61)43-49-19-30(45)40(53-43)50-26-6-8-32-28(16-26)37-38(42(62)55(32)2)63-22-44(47,48)39(52-37)24-4-5-24/h6,8,16-19,23-25,27,39,52H,4-5,7,9-15,20-22H2,1-3H3,(H,49,50,53)(H,51,60,61)/t23-,25-,27?,39?/m1/s1
• InChIKey: VFKRKKLUVZUVLJ-ZAXAOFKNSA-N
• XLogP: 5.77
• 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	888.40
LogP ≤ 5	5.77
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-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432935) is 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)C(C4CC4)N3)n2)CC[C@@H]1CN1CCN(c2cc3c(cc2F)c(C2CCC(=O)NC2=O)nn3C)CC1.

What is the InChIKey of 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is VFKRKKLUVZUVLJ-ZAXAOFKNSA-N. The full InChI is InChI=1S/C44H49ClF3N11O4/c1-23-20-59(11-10-25(23)21-57-12-14-58(15-13-57)34-18-33-29(17-31(34)46)36(54-56(33)3)27-7-9-35(60)51-41(27)61)43-49-19-30(45)40(53-43)50-26-6-8-32-28(16-26)37-38(42(62)55(32)2)63-22-44(47,48)39(52-37)24-4-5-24/h6,8,16-19,23-25,27,39,52H,4-5,7,9-15,20-22H2,1-3H3,(H,49,50,53)(H,51,60,61)/t23-,25-,27?,39?/m1/s1.

What are the key properties of 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 888.40 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(3S,4S)-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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).