[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate

C85H86F2N8O18P2 — CID 159696220

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate (PubChem CID 159696220) has the molecular formula C85H86F2N8O18P2 and a molecular weight of 1607.60 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate
• PubChem CID: 159696220
• Molecular Formula: C85H86F2N8O18P2
• Molecular Weight: 1607.60 g/mol
• Exact Mass: 1606.55
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1
• InChI: InChI=1S/C49H48FN4O9P.C36H38FN4O9P/c1-3-59-48(56)34(2)62-64(58,63-39-18-11-6-12-19-39)31-30-52-26-28-53(29-27-52)49(57)61-45-40-20-13-25-51-43(40)46(60-44(36-14-7-4-8-15-36)37-16-9-5-10-17-37)42-41(45)33-54(47(42)55)32-35-21-23-38(50)24-22-35;1-3-47-35(44)24(2)49-51(46,50-27-8-5-4-6-9-27)21-20-39-16-18-40(19-17-39)36(45)48-33-28-10-7-15-38-31(28)32(42)30-29(33)23-41(34(30)43)22-25-11-13-26(37)14-12-25/h4-25,34,44H,3,26-33H2,1-2H3;4-15,24,42H,3,16-23H2,1-2H3/t34-,64?;24-,51?/m00/s1
• InChIKey: MXAUEKQHGHWBRY-HNWXGITNSA-N
• XLogP: 14.65
• TPSA: 285.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.60
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate (CID 159696220) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate is CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1.CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1.

What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

The InChIKey is MXAUEKQHGHWBRY-HNWXGITNSA-N. The full InChI is InChI=1S/C49H48FN4O9P.C36H38FN4O9P/c1-3-59-48(56)34(2)62-64(58,63-39-18-11-6-12-19-39)31-30-52-26-28-53(29-27-52)49(57)61-45-40-20-13-25-51-43(40)46(60-44(36-14-7-4-8-15-36)37-16-9-5-10-17-37)42-41(45)33-54(47(42)55)32-35-21-23-38(50)24-22-35;1-3-47-35(44)24(2)49-51(46,50-27-8-5-4-6-9-27)21-20-39-16-18-40(19-17-39)36(45)48-33-28-10-7-15-38-31(28)32(42)30-29(33)23-41(34(30)43)22-25-11-13-26(37)14-12-25/h4-25,34,44H,3,26-33H2,1-2H3;4-15,24,42H,3,16-23H2,1-2H3/t34-,64?;24-,51?/m00/s1.

What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate has a molecular weight of 1607.60 g/mol, XLogP of 14.65, 28 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 159696220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).