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

C45H52ClF2N11O4 — CID 170432822

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

3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432822) has the molecular formula C45H52ClF2N11O4 and a molecular weight of 884.43 g/mol. Its IUPAC name is 3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432822
• Molecular Formula: C45H52ClF2N11O4
• Molecular Weight: 884.43 g/mol
• Exact Mass: 883.39
• IUPAC Name: 3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CC(C)n1c(=O)c2c(c3cc(Nc4nc(N5CCN(CC6CCN(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)ncc4Cl)ccc31)NC(C1CC1)C(F)(F)CO2
• InChI: InChI=1S/C45H52ClF2N11O4/c1-25(2)59-34-10-6-28(20-32(34)38-39(43(59)62)63-24-45(47,48)40(52-38)27-4-5-27)50-41-33(46)22-49-44(53-41)58-18-16-56(17-19-58)23-26-12-14-57(15-13-26)29-7-8-30-35(21-29)55(3)54-37(30)31-9-11-36(60)51-42(31)61/h6-8,10,20-22,25-27,31,40,52H,4-5,9,11-19,23-24H2,1-3H3,(H,49,50,53)(H,51,60,61)
• InChIKey: LIJQZYAIQXISJG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.43
LogP ≤ 5	6.43
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-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432822) is 3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is CC(C)n1c(=O)c2c(c3cc(Nc4nc(N5CCN(CC6CCN(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)ncc4Cl)ccc31)NC(C1CC1)C(F)(F)CO2.

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

The InChIKey is LIJQZYAIQXISJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClF2N11O4/c1-25(2)59-34-10-6-28(20-32(34)38-39(43(59)62)63-24-45(47,48)40(52-38)27-4-5-27)50-41-33(46)22-49-44(53-41)58-18-16-56(17-19-58)23-26-12-14-57(15-13-26)29-7-8-30-35(21-29)55(3)54-37(30)31-9-11-36(60)51-42(31)61/h6-8,10,20-22,25-27,31,40,52H,4-5,9,11-19,23-24H2,1-3H3,(H,49,50,53)(H,51,60,61).

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

3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 884.43 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-6-oxo-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).