N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide

C52H58F6N5O8P — CID 88564358

About N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide (PubChem CID 88564358) has the molecular formula C52H58F6N5O8P and a molecular weight of 1026.02 g/mol. Its IUPAC name is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide
• PubChem CID: 88564358
• Molecular Formula: C52H58F6N5O8P
• Molecular Weight: 1026.02 g/mol
• Exact Mass: 1025.39
• IUPAC Name: N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide
• SMILES: CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C1(OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21)c1cc2c(cc1O3)N(C(=O)C(F)(F)F)C(C)(C)C=C2C
• InChI: InChI=1S/C52H58F6N5O8P/c1-29(2)63(30(3)4)72(69-21-15-18-59)68-20-14-12-11-13-19-60-44(64)33-16-17-34-37(22-33)50(71-45(34)65)38-23-35-31(5)27-48(7,8)61(46(66)51(53,54)55)40(35)25-42(38)70-43-26-41-36(24-39(43)50)32(6)28-49(9,10)62(41)47(67)52(56,57)58/h16-17,22-30H,11-15,19-21H2,1-10H3,(H,60,64)
• InChIKey: FJRFCAXJDSUZBK-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 150.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.02
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide?

The IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide (CID 88564358) is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide.

What is the SMILES notation for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide?

The canonical SMILES for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide is CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C1(OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21)c1cc2c(cc1O3)N(C(=O)C(F)(F)F)C(C)(C)C=C2C.

What is the InChIKey of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide?

The InChIKey is FJRFCAXJDSUZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58F6N5O8P/c1-29(2)63(30(3)4)72(69-21-15-18-59)68-20-14-12-11-13-19-60-44(64)33-16-17-34-37(22-33)50(71-45(34)65)38-23-35-31(5)27-48(7,8)61(46(66)51(53,54)55)40(35)25-42(38)70-43-26-41-36(24-39(43)50)32(6)28-49(9,10)62(41)47(67)52(56,57)58/h16-17,22-30H,11-15,19-21H2,1-10H3,(H,60,64).

What are the key properties of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide?

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide has a molecular weight of 1026.02 g/mol, XLogP of 12.02, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide is sourced from PubChem (CID 88564358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).