N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C50H48F6N7O8P — CID 88564459

IUPACN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C(=O)C(F)(F)F)c3cccnc3)cc2Oc2cc(N(C(=O)C(F)(F)F)c3cccnc3)ccc21
InChIInChI=1S/C50H48F6N7O8P/c1-31(2)63(32(3)4)72(69-25-11-20-57)68-24-8-6-5-7-23-60-44(64)33-14-17-38-41(26-33)48(71-45(38)65)39-18-15-34(61(46(66)49(51,52)53)36-12-9-21-58-29-36)27-42(39)70-43-28-35(16-19-40(43)48)62(47(67)50(54,55)56)37-13-10-22-59-30-37/h9-10,12-19,21-22,26-32H,5-8,11,23-25H2,1-4H3,(H,60,64)
InChIKeyZIJNZBJXLVMADX-UHFFFAOYSA-N
MW1019.94 g/mol
LogP11.08
Rot. Bonds19

About N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 88564459) has the molecular formula C50H48F6N7O8P and a molecular weight of 1019.94 g/mol. Its IUPAC name is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID88564459
Molecular FormulaC50H48F6N7O8P
Molecular Weight1019.94 g/mol
Exact Mass1019.32
IUPAC NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C(=O)C(F)(F)F)c3cccnc3)cc2Oc2cc(N(C(=O)C(F)(F)F)c3cccnc3)ccc21
InChIInChI=1S/C50H48F6N7O8P/c1-31(2)63(32(3)4)72(69-25-11-20-57)68-24-8-6-5-7-23-60-44(64)33-14-17-38-41(26-33)48(71-45(38)65)39-18-15-34(61(46(66)49(51,52)53)36-12-9-21-58-29-36)27-42(39)70-43-28-35(16-19-40(43)48)62(47(67)50(54,55)56)37-13-10-22-59-30-37/h9-10,12-19,21-22,26-32H,5-8,11,23-25H2,1-4H3,(H,60,64)
InChIKeyZIJNZBJXLVMADX-UHFFFAOYSA-N
XLogP11.08
TPSA176.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.94
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 88564459) is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C(=O)C(F)(F)F)c3cccnc3)cc2Oc2cc(N(C(=O)C(F)(F)F)c3cccnc3)ccc21.
What is the InChIKey of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is ZIJNZBJXLVMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F6N7O8P/c1-31(2)63(32(3)4)72(69-25-11-20-57)68-24-8-6-5-7-23-60-44(64)33-14-17-38-41(26-33)48(71-45(38)65)39-18-15-34(61(46(66)49(51,52)53)36-12-9-21-58-29-36)27-42(39)70-43-28-35(16-19-40(43)48)62(47(67)50(54,55)56)37-13-10-22-59-30-37/h9-10,12-19,21-22,26-32H,5-8,11,23-25H2,1-4H3,(H,60,64).
What are the key properties of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 1019.94 g/mol, XLogP of 11.08, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 88564459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).