3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione

C43H46ClFN10O4S — CID 171637322

About 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 171637322) has the molecular formula C43H46ClFN10O4S and a molecular weight of 853.42 g/mol. Its IUPAC name is 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione
• PubChem CID: 171637322
• Molecular Formula: C43H46ClFN10O4S
• Molecular Weight: 853.42 g/mol
• Exact Mass: 852.31
• IUPAC Name: 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(c4cc5c(C)nn(C6CCC(=O)NC6=O)c(=O)c5cc4F)CC3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C43H46ClFN10O4S/c1-23-25(3)60-43-38(23)39(28-5-7-29(44)8-6-28)46-33(40-49-48-26(4)54(40)43)21-37(57)53-13-11-27(12-14-53)22-51-15-17-52(18-16-51)35-20-30-24(2)50-55(42(59)31(30)19-32(35)45)34-9-10-36(56)47-41(34)58/h5-8,19-20,27,33-34H,9-18,21-22H2,1-4H3,(H,47,56,58)/t33-,34?/m0/s1
• InChIKey: KIKJOEXRALOVNZ-CDRRMRQFSA-N
• XLogP: 5.39
• TPSA: 150.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.42
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 171637322) is 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(c4cc5c(C)nn(C6CCC(=O)NC6=O)c(=O)c5cc4F)CC3)CC1)c1nnc(C)n1-2.

What is the InChIKey of 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The InChIKey is KIKJOEXRALOVNZ-CDRRMRQFSA-N. The full InChI is InChI=1S/C43H46ClFN10O4S/c1-23-25(3)60-43-38(23)39(28-5-7-29(44)8-6-28)46-33(40-49-48-26(4)54(40)43)21-37(57)53-13-11-27(12-14-53)22-51-15-17-52(18-16-51)35-20-30-24(2)50-55(42(59)31(30)19-32(35)45)34-9-10-36(56)47-41(34)58/h5-8,19-20,27,33-34H,9-18,21-22H2,1-4H3,(H,47,56,58)/t33-,34?/m0/s1.

What are the key properties of 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 853.42 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-7-fluoro-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171637322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).