7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C40H31F3N2O7 — CID 89394166

IUPAC7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCOCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1cccc(C(F)(F)F)c1)C5=O
InChIInChI=1S/C40H31F3N2O7/c1-20(18-52-21(2)19-51-16-15-50-3)44-36(46)28-11-7-24-26-9-13-30-35-31(39(49)45(38(30)48)23-6-4-5-22(17-23)40(41,42)43)14-10-27(33(26)35)25-8-12-29(37(44)47)34(28)32(24)25/h4-14,17,20-21H,15-16,18-19H2,1-3H3
InChIKeyLJHQCYOFYGNWIX-UHFFFAOYSA-N
MW708.69 g/mol
LogP7.61
Rot. Bonds10

About 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 89394166) has the molecular formula C40H31F3N2O7 and a molecular weight of 708.69 g/mol. Its IUPAC name is 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID89394166
Molecular FormulaC40H31F3N2O7
Molecular Weight708.69 g/mol
Exact Mass708.21
IUPAC Name7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCOCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1cccc(C(F)(F)F)c1)C5=O
InChIInChI=1S/C40H31F3N2O7/c1-20(18-52-21(2)19-51-16-15-50-3)44-36(46)28-11-7-24-26-9-13-30-35-31(39(49)45(38(30)48)23-6-4-5-22(17-23)40(41,42)43)14-10-27(33(26)35)25-8-12-29(37(44)47)34(28)32(24)25/h4-14,17,20-21H,15-16,18-19H2,1-3H3
InChIKeyLJHQCYOFYGNWIX-UHFFFAOYSA-N
XLogP7.61
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 89394166) is 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is COCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1cccc(C(F)(F)F)c1)C5=O.
What is the InChIKey of 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is LJHQCYOFYGNWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F3N2O7/c1-20(18-52-21(2)19-51-16-15-50-3)44-36(46)28-11-7-24-26-9-13-30-35-31(39(49)45(38(30)48)23-6-4-5-22(17-23)40(41,42)43)14-10-27(33(26)35)25-8-12-29(37(44)47)34(28)32(24)25/h4-14,17,20-21H,15-16,18-19H2,1-3H3.
What are the key properties of 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 708.69 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-18-[3-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 89394166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).