6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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

C52H61F3N5O8P — CID 58058076

IUPAC6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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
SMILESCC(=O)N1c2cc3c(cc2C(C)=CC1(C)C)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
InChIInChI=1S/C52H61F3N5O8P/c1-30(2)60(31(3)4)69(66-22-16-19-56)65-21-15-13-12-14-20-57-46(62)35-17-18-36-39(23-35)51(68-47(36)63)40-24-37-32(5)28-49(8,9)58(34(7)61)42(37)26-44(40)67-45-27-43-38(25-41(45)51)33(6)29-50(10,11)59(43)48(64)52(53,54)55/h17-18,23-31H,12-16,20-22H2,1-11H3,(H,57,62)
InChIKeySCPDNLDJILVDNL-UHFFFAOYSA-N
MW972.05 g/mol
LogP11.48
Rot. Bonds15

About 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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

6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 58058076) has the molecular formula C52H61F3N5O8P and a molecular weight of 972.05 g/mol. Its IUPAC name is 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 Name6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 CID58058076
Molecular FormulaC52H61F3N5O8P
Molecular Weight972.05 g/mol
Exact Mass971.42
IUPAC Name6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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
SMILESCC(=O)N1c2cc3c(cc2C(C)=CC1(C)C)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
InChIInChI=1S/C52H61F3N5O8P/c1-30(2)60(31(3)4)69(66-22-16-19-56)65-21-15-13-12-14-20-57-46(62)35-17-18-36-39(23-35)51(68-47(36)63)40-24-37-32(5)28-49(8,9)58(34(7)61)42(37)26-44(40)67-45-27-43-38(25-41(45)51)33(6)29-50(10,11)59(43)48(64)52(53,54)55/h17-18,23-31H,12-16,20-22H2,1-11H3,(H,57,62)
InChIKeySCPDNLDJILVDNL-UHFFFAOYSA-N
XLogP11.48
TPSA150.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.05
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 58058076) is 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 CC(=O)N1c2cc3c(cc2C(C)=CC1(C)C)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 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 SCPDNLDJILVDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61F3N5O8P/c1-30(2)60(31(3)4)69(66-22-16-19-56)65-21-15-13-12-14-20-57-46(62)35-17-18-36-39(23-35)51(68-47(36)63)40-24-37-32(5)28-49(8,9)58(34(7)61)42(37)26-44(40)67-45-27-43-38(25-41(45)51)33(6)29-50(10,11)59(43)48(64)52(53,54)55/h17-18,23-31H,12-16,20-22H2,1-11H3,(H,57,62).
What are the key properties of 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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?
6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 972.05 g/mol, XLogP of 11.48, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-acetyl-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-20'-(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 58058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).