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

C44H48ClF4N11O4 — CID 176936336

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

3-[6-[4-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936336) has the molecular formula C44H48ClF4N11O4 and a molecular weight of 906.39 g/mol. Its IUPAC name is 3-[6-[4-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936336
• Molecular Formula: C44H48ClF4N11O4
• Molecular Weight: 906.39 g/mol
• Exact Mass: 905.35
• IUPAC Name: 3-[6-[4-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CC1CN(c2ncc(Cl)c(Nc3cc4c5c(c(=O)n(C)c4cc3F)OCC(F)(F)C(C3CC3)N5)n2)CCC1CN1CCN(c2cc3c(cc2F)c(C2CCC(=O)NC2=O)nn3C)CC1
• InChI: InChI=1S/C44H48ClF4N11O4/c1-22-19-60(9-8-24(22)20-58-10-12-59(13-11-58)34-17-33-26(14-30(34)47)36(55-57(33)3)25-6-7-35(61)52-41(25)62)43-50-18-28(45)40(54-43)51-31-15-27-32(16-29(31)46)56(2)42(63)38-37(27)53-39(23-4-5-23)44(48,49)21-64-38/h14-18,22-25,39,53H,4-13,19-21H2,1-3H3,(H,50,51,54)(H,52,61,62)
• InChIKey: WIYFDBAFOZZYGQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.39
LogP ≤ 5	5.91
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-3,3,9-trifluoro-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-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936336) is 3-[6-[4-[[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-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-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is CC1CN(c2ncc(Cl)c(Nc3cc4c5c(c(=O)n(C)c4cc3F)OCC(F)(F)C(C3CC3)N5)n2)CCC1CN1CCN(c2cc3c(cc2F)c(C2CCC(=O)NC2=O)nn3C)CC1.

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

The InChIKey is WIYFDBAFOZZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClF4N11O4/c1-22-19-60(9-8-24(22)20-58-10-12-59(13-11-58)34-17-33-26(14-30(34)47)36(55-57(33)3)25-6-7-35(61)52-41(25)62)43-50-18-28(45)40(54-43)51-31-15-27-32(16-29(31)46)56(2)42(63)38-37(27)53-39(23-4-5-23)44(48,49)21-64-38/h14-18,22-25,39,53H,4-13,19-21H2,1-3H3,(H,50,51,54)(H,52,61,62).

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

3-[6-[4-[[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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 906.39 g/mol, XLogP of 5.91, 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-3,3,9-trifluoro-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 176936336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).