6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C54H57FN8O2S — CID 177266688

About 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 177266688) has the molecular formula C54H57FN8O2S and a molecular weight of 901.17 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 177266688
• Molecular Formula: C54H57FN8O2S
• Molecular Weight: 901.17 g/mol
• Exact Mass: 900.43
• IUPAC Name: 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CCN(CC5CN(c6ccc(C7=C(c8ccc(F)cc8)CCCc8cc(C(=O)O)ccc87)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C54H57FN8O2S/c1-33-35(3)66-53-49(33)51(56-34(2)52-58-57-36(4)63(52)53)41-12-19-46(20-13-41)62-31-38(32-62)28-60-24-22-59(23-25-60)27-37-29-61(30-37)45-17-10-40(11-18-45)50-47(39-8-15-44(55)16-9-39)7-5-6-42-26-43(54(64)65)14-21-48(42)50/h8-21,26,34,37-38H,5-7,22-25,27-32H2,1-4H3,(H,64,65)/t34-/m0/s1
• InChIKey: BWCOOJVSYVXWSB-UMSFTDKQSA-N
• XLogP: 9.49
• TPSA: 93.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.17
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 177266688) is 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CCN(CC5CN(c6ccc(C7=C(c8ccc(F)cc8)CCCc8cc(C(=O)O)ccc87)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is BWCOOJVSYVXWSB-UMSFTDKQSA-N. The full InChI is InChI=1S/C54H57FN8O2S/c1-33-35(3)66-53-49(33)51(56-34(2)52-58-57-36(4)63(52)53)41-12-19-46(20-13-41)62-31-38(32-62)28-60-24-22-59(23-25-60)27-37-29-61(30-37)45-17-10-40(11-18-45)50-47(39-8-15-44(55)16-9-39)7-5-6-42-26-43(54(64)65)14-21-48(42)50/h8-21,26,34,37-38H,5-7,22-25,27-32H2,1-4H3,(H,64,65)/t34-/m0/s1.

What are the key properties of 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 901.17 g/mol, XLogP of 9.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-5-[4-[3-[[4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 177266688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).