3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C43H44ClF4N11O4 — CID 176936140

About 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936140) has the molecular formula C43H44ClF4N11O4 and a molecular weight of 890.34 g/mol. Its IUPAC name is 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936140
• Molecular Formula: C43H44ClF4N11O4
• Molecular Weight: 890.34 g/mol
• Exact Mass: 889.32
• IUPAC Name: 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@H]4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7=CC7)N6)n5)C[C@H]4F)CC3)c(F)c21
• InChI: InChI=1S/C43H44ClF4N11O4/c1-55-30-8-5-24(17-27(30)35-37(41(55)62)63-21-43(47,48)38(52-35)22-3-4-22)50-39-28(44)18-49-42(53-39)59-12-11-23(29(45)20-59)19-57-13-15-58(16-14-57)31-9-6-25-34(54-56(2)36(25)33(31)46)26-7-10-32(60)51-40(26)61/h3,5-6,8-9,17-18,23,26,29,38,52H,4,7,10-16,19-21H2,1-2H3,(H,49,50,53)(H,51,60,61)/t23-,26?,29-,38+/m1/s1
• InChIKey: VIAPYLCGPJRQGM-PKFZTQOTSA-N
• XLogP: 5.40
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.34
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936140) is 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@H]4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7=CC7)N6)n5)C[C@H]4F)CC3)c(F)c21.

What is the InChIKey of 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is VIAPYLCGPJRQGM-PKFZTQOTSA-N. The full InChI is InChI=1S/C43H44ClF4N11O4/c1-55-30-8-5-24(17-27(30)35-37(41(55)62)63-21-43(47,48)38(52-35)22-3-4-22)50-39-28(44)18-49-42(53-39)59-12-11-23(29(45)20-59)19-57-13-15-58(16-14-57)31-9-6-25-34(54-56(2)36(25)33(31)46)26-7-10-32(60)51-40(26)61/h3,5-6,8-9,17-18,23,26,29,38,52H,4,7,10-16,19-21H2,1-2H3,(H,49,50,53)(H,51,60,61)/t23-,26?,29-,38+/m1/s1.

What are the key properties of 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 890.34 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(3S,4R)-1-[5-chloro-4-[[(2S)-2-(cyclopropen-1-yl)-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-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).