[19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C52H59FN5O10P — CID 162676779

About [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 162676779) has the molecular formula C52H59FN5O10P and a molecular weight of 964.04 g/mol. Its IUPAC name is [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 162676779
• Molecular Formula: C52H59FN5O10P
• Molecular Weight: 964.04 g/mol
• Exact Mass: 963.40
• IUPAC Name: [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)cc1)c1cccc(F)c1
• InChI: InChI=1S/C52H59FN5O10P/c1-5-39-40-29-38(67-51(62)57-25-21-37(22-26-57)56-23-10-9-11-24-56)19-20-44(40)55-47-41(39)31-58-45(47)30-43-42(49(58)60)32-64-50(61)52(43,6-2)68-46(59)27-33-15-17-36(18-16-33)54-48(34-13-12-14-35(53)28-34)69(63,65-7-3)66-8-4/h12-20,28-30,37,48,54H,5-11,21-27,31-32H2,1-4H3
• InChIKey: MPRPJWWHFIZUOC-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 167.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.04
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 162676779) is [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)cc1)c1cccc(F)c1.

What is the InChIKey of [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is MPRPJWWHFIZUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59FN5O10P/c1-5-39-40-29-38(67-51(62)57-25-21-37(22-26-57)56-23-10-9-11-24-56)19-20-44(40)55-47-41(39)31-58-45(47)30-43-42(49(58)60)32-64-50(61)52(43,6-2)68-46(59)27-33-15-17-36(18-16-33)54-48(34-13-12-14-35(53)28-34)69(63,65-7-3)66-8-4/h12-20,28-30,37,48,54H,5-11,21-27,31-32H2,1-4H3.

What are the key properties of [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

[19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 964.04 g/mol, XLogP of 9.40, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [19-[2-[4-[[diethoxyphosphoryl-(3-fluorophenyl)methyl]amino]phenyl]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 162676779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).