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

C44H49ClF2N10O4 — CID 170433473

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

3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433473) has the molecular formula C44H49ClF2N10O4 and a molecular weight of 855.39 g/mol. Its IUPAC name is 3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170433473
• Molecular Formula: C44H49ClF2N10O4
• Molecular Weight: 855.39 g/mol
• Exact Mass: 854.36
• IUPAC Name: 3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCN(c5cc(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)c(Cl)cn5)CC4)CC3)cc21
• InChI: InChI=1S/C44H49ClF2N10O4/c1-53-34-9-5-27(19-31(34)39-40(43(53)60)61-24-44(46,47)41(51-39)26-3-4-26)49-33-21-36(48-22-32(33)45)57-17-15-55(16-18-57)23-25-11-13-56(14-12-25)28-6-7-29-35(20-28)54(2)52-38(29)30-8-10-37(58)50-42(30)59/h5-7,9,19-22,25-26,30,41,51H,3-4,8,10-18,23-24H2,1-2H3,(H,48,49)(H,50,58,59)/t30?,41-/m0/s1
• InChIKey: DAWNFRITBZZJEL-RQOKWHBQSA-N
• XLogP: 5.99
• TPSA: 141.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.39
LogP ≤ 5	5.99
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-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433473) is 3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCN(c5cc(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)c(Cl)cn5)CC4)CC3)cc21.

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

The InChIKey is DAWNFRITBZZJEL-RQOKWHBQSA-N. The full InChI is InChI=1S/C44H49ClF2N10O4/c1-53-34-9-5-27(19-31(34)39-40(43(53)60)61-24-44(46,47)41(51-39)26-3-4-26)49-33-21-36(48-22-32(33)45)57-17-15-55(16-18-57)23-25-11-13-56(14-12-25)28-6-7-29-35(20-28)54(2)52-38(29)30-8-10-37(58)50-42(30)59/h5-7,9,19-22,25-26,30,41,51H,3-4,8,10-18,23-24H2,1-2H3,(H,48,49)(H,50,58,59)/t30?,41-/m0/s1.

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

3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 855.39 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).