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

C25H24ClFN4O4 — CID 25221279

IUPAC4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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(Cl)cc34)C(c3cccc(O)c3)N2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C25H24ClFN4O4/c26-18-11-16-17-12-21-24(33)30(5-4-29-6-8-35-9-7-29)25(34)31(21)23(14-2-1-3-15(32)10-14)22(17)28-20(16)13-19(18)27/h1-3,10-11,13,21,23,28,32H,4-9,12H2
InChIKeyMBAJLXLLBYAHNW-UHFFFAOYSA-N
MW498.94 g/mol
LogP3.28
Rot. Bonds4

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

4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 25221279) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID25221279
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC Name4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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(Cl)cc34)C(c3cccc(O)c3)N2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C25H24ClFN4O4/c26-18-11-16-17-12-21-24(33)30(5-4-29-6-8-35-9-7-29)25(34)31(21)23(14-2-1-3-15(32)10-14)22(17)28-20(16)13-19(18)27/h1-3,10-11,13,21,23,28,32H,4-9,12H2
InChIKeyMBAJLXLLBYAHNW-UHFFFAOYSA-N
XLogP3.28
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 25221279) is 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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(Cl)cc34)C(c3cccc(O)c3)N2C(=O)N1CCN1CCOCC1.
What is the InChIKey of 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is MBAJLXLLBYAHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c26-18-11-16-17-12-21-24(33)30(5-4-29-6-8-35-9-7-29)25(34)31(21)23(14-2-1-3-15(32)10-14)22(17)28-20(16)13-19(18)27/h1-3,10-11,13,21,23,28,32H,4-9,12H2.
What are the key properties of 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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 498.94 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-13-(2-morpholin-4-ylethyl)-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 25221279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).