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

C43H46ClF2N11O5 — CID 170616740

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

3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170616740) has the molecular formula C43H46ClF2N11O5 and a molecular weight of 870.36 g/mol. Its IUPAC name is 3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170616740
• Molecular Formula: C43H46ClF2N11O5
• Molecular Weight: 870.36 g/mol
• Exact Mass: 869.33
• IUPAC Name: 3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n5)CC4)C(=O)C3)cc21
• InChI: InChI=1S/C43H46ClF2N11O5/c1-53-31-9-5-25(17-29(31)36-37(41(53)61)62-22-43(45,46)38(50-36)24-3-4-24)48-39-30(44)19-47-42(51-39)55-13-11-23(12-14-55)20-57-16-15-56(21-34(57)59)26-6-7-27-32(18-26)54(2)52-35(27)28-8-10-33(58)49-40(28)60/h5-7,9,17-19,23-24,28,38,50H,3-4,8,10-16,20-22H2,1-2H3,(H,47,48,51)(H,49,58,60)
• InChIKey: RNOJZEZTMDOWTJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.36
LogP ≤ 5	4.92
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-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170616740) is 3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)C(C7CC7)N6)n5)CC4)C(=O)C3)cc21.

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

The InChIKey is RNOJZEZTMDOWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClF2N11O5/c1-53-31-9-5-25(17-29(31)36-37(41(53)61)62-22-43(45,46)38(50-36)24-3-4-24)48-39-30(44)19-47-42(51-39)55-13-11-23(12-14-55)20-57-16-15-56(21-34(57)59)26-6-7-27-32(18-26)54(2)52-35(27)28-8-10-33(58)49-40(28)60/h5-7,9,17-19,23-24,28,38,50H,3-4,8,10-16,20-22H2,1-2H3,(H,47,48,51)(H,49,58,60).

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

3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 870.36 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[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]piperidin-4-yl]methyl]-3-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170616740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).