3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione

C38H38ClF2N9O5 — CID 170433062

About 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433062) has the molecular formula C38H38ClF2N9O5 and a molecular weight of 774.23 g/mol. Its IUPAC name is 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170433062
• Molecular Formula: C38H38ClF2N9O5
• Molecular Weight: 774.23 g/mol
• Exact Mass: 773.27
• IUPAC Name: 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(OC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)[C@H](C6CC6)N5)n4)CC3)cc21
• InChI: InChI=1S/C38H38ClF2N9O5/c1-48-27-9-5-20(15-25(27)31-32(36(48)53)54-18-38(40,41)33(45-31)19-3-4-19)43-34-26(39)17-42-37(46-34)50-13-11-21(12-14-50)55-22-6-7-23-28(16-22)49(2)47-30(23)24-8-10-29(51)44-35(24)52/h5-7,9,15-17,19,21,24,33,45H,3-4,8,10-14,18H2,1-2H3,(H,42,43,46)(H,44,51,52)/t24?,33-/m0/s1
• InChIKey: HDUKVLMFDWMIJZ-RULBIBMZSA-N
• XLogP: 5.40
• TPSA: 157.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.23
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433062) is 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(OC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)c5c(c(=O)n6C)OCC(F)(F)[C@H](C6CC6)N5)n4)CC3)cc21.

What is the InChIKey of 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is HDUKVLMFDWMIJZ-RULBIBMZSA-N. The full InChI is InChI=1S/C38H38ClF2N9O5/c1-48-27-9-5-20(15-25(27)31-32(36(48)53)54-18-38(40,41)33(45-31)19-3-4-19)43-34-26(39)17-42-37(46-34)50-13-11-21(12-14-50)55-22-6-7-23-28(16-22)49(2)47-30(23)24-8-10-29(51)44-35(24)52/h5-7,9,15-17,19,21,24,33,45H,3-4,8,10-14,18H2,1-2H3,(H,42,43,46)(H,44,51,52)/t24?,33-/m0/s1.

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

3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 774.23 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[5-chloro-4-[[(2S)-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]oxy-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).