5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C27H26F4N4O5 — CID 25221392

IUPAC5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1C2Cc3c([nH]c4cc(F)c(OCC(F)(F)F)cc34)C(c3cccc(O)c3)N2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C27H26F4N4O5/c28-19-13-20-17(12-22(19)40-14-27(29,30)31)18-11-21-25(37)34(5-4-33-6-8-39-9-7-33)26(38)35(21)24(23(18)32-20)15-2-1-3-16(36)10-15/h1-3,10,12-13,21,24,32,36H,4-9,11,14H2
InChIKeyAVXXQFPLWNHOGY-UHFFFAOYSA-N
MW562.52 g/mol
LogP3.56
Rot. Bonds6

About 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 25221392) has the molecular formula C27H26F4N4O5 and a molecular weight of 562.52 g/mol. Its IUPAC name is 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID25221392
Molecular FormulaC27H26F4N4O5
Molecular Weight562.52 g/mol
Exact Mass562.18
IUPAC Name5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1C2Cc3c([nH]c4cc(F)c(OCC(F)(F)F)cc34)C(c3cccc(O)c3)N2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C27H26F4N4O5/c28-19-13-20-17(12-22(19)40-14-27(29,30)31)18-11-21-25(37)34(5-4-33-6-8-39-9-7-33)26(38)35(21)24(23(18)32-20)15-2-1-3-16(36)10-15/h1-3,10,12-13,21,24,32,36H,4-9,11,14H2
InChIKeyAVXXQFPLWNHOGY-UHFFFAOYSA-N
XLogP3.56
TPSA98.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 25221392) is 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is O=C1C2Cc3c([nH]c4cc(F)c(OCC(F)(F)F)cc34)C(c3cccc(O)c3)N2C(=O)N1CCN1CCOCC1.
What is the InChIKey of 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is AVXXQFPLWNHOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O5/c28-19-13-20-17(12-22(19)40-14-27(29,30)31)18-11-21-25(37)34(5-4-33-6-8-39-9-7-33)26(38)35(21)24(23(18)32-20)15-2-1-3-16(36)10-15/h1-3,10,12-13,21,24,32,36H,4-9,11,14H2.
What are the key properties of 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 562.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-4-(2,2,2-trifluoroethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 25221392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).