3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C48H56ClF2N11O4 — CID 170432547

About 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432547) has the molecular formula C48H56ClF2N11O4 and a molecular weight of 924.50 g/mol. Its IUPAC name is 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170432547
• Molecular Formula: C48H56ClF2N11O4
• Molecular Weight: 924.50 g/mol
• Exact Mass: 923.42
• IUPAC Name: 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC4(CCN(CC5CCN(c6ncc(Cl)c(Nc7ccc8c(c7)c7c(c(=O)n8C)OCC(F)(F)C(C8CC8)N7)n6)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C48H56ClF2N11O4/c1-58-36-9-5-30(23-34(36)40-41(45(58)65)66-27-48(50,51)42(55-40)29-3-4-29)53-43-35(49)25-52-46(56-43)62-17-11-28(12-18-62)26-60-19-13-47(14-20-60)15-21-61(22-16-47)31-6-7-32-37(24-31)59(2)57-39(32)33-8-10-38(63)54-44(33)64/h5-7,9,23-25,28-29,33,42,55H,3-4,8,10-22,26-27H2,1-2H3,(H,52,53,56)(H,54,63,64)
• InChIKey: VUTPMNJRTURYOZ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.50
LogP ≤ 5	6.95
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-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432547) is 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC4(CCN(CC5CCN(c6ncc(Cl)c(Nc7ccc8c(c7)c7c(c(=O)n8C)OCC(F)(F)C(C8CC8)N7)n6)CC5)CC4)CC3)cc21.

What is the InChIKey of 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is VUTPMNJRTURYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClF2N11O4/c1-58-36-9-5-30(23-34(36)40-41(45(58)65)66-27-48(50,51)42(55-40)29-3-4-29)53-43-35(49)25-52-46(56-43)62-17-11-28(12-18-62)26-60-19-13-47(14-20-60)15-21-61(22-16-47)31-6-7-32-37(24-31)59(2)57-39(32)33-8-10-38(63)54-44(33)64/h5-7,9,23-25,28-29,33,42,55H,3-4,8,10-22,26-27H2,1-2H3,(H,52,53,56)(H,54,63,64).

What are the key properties of 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 924.50 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[9-[[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]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).