3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione

C40H40ClF5N10O4 — CID 176936322

About 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione

3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione (PubChem CID 176936322) has the molecular formula C40H40ClF5N10O4 and a molecular weight of 855.27 g/mol. Its IUPAC name is 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936322
• Molecular Formula: C40H40ClF5N10O4
• Molecular Weight: 855.27 g/mol
• Exact Mass: 854.28
• IUPAC Name: 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1C(F)(F)F
• InChI: InChI=1S/C40H40ClF5N10O4/c1-18-16-56(13-12-25(18)49-26-9-7-21-30(22-8-11-28(57)50-36(22)58)53-55(3)32(21)29(26)40(44,45)46)38-47-15-24(41)35(52-38)48-20-6-10-27-23(14-20)31-33(37(59)54(27)2)60-17-39(42,43)34(51-31)19-4-5-19/h6-7,9-10,14-15,18-19,22,25,34,49,51H,4-5,8,11-13,16-17H2,1-3H3,(H,47,48,52)(H,50,57,58)/t18-,22?,25-,34+/m1/s1
• InChIKey: ZNERGZAHXOBADU-KEQGOEQZSA-N
• XLogP: 6.70
• TPSA: 160.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.27
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
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-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione (CID 176936322) is 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1C(F)(F)F.

What is the InChIKey of 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione?

The InChIKey is ZNERGZAHXOBADU-KEQGOEQZSA-N. The full InChI is InChI=1S/C40H40ClF5N10O4/c1-18-16-56(13-12-25(18)49-26-9-7-21-30(22-8-11-28(57)50-36(22)58)53-55(3)32(21)29(26)40(44,45)46)38-47-15-24(41)35(52-38)48-20-6-10-27-23(14-20)31-33(37(59)54(27)2)60-17-39(42,43)34(51-31)19-4-5-19/h6-7,9-10,14-15,18-19,22,25,34,49,51H,4-5,8,11-13,16-17H2,1-3H3,(H,47,48,52)(H,50,57,58)/t18-,22?,25-,34+/m1/s1.

What are the key properties of 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione?

3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione has a molecular weight of 855.27 g/mol, XLogP of 6.70, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(3R,4R)-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]-3-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).