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

C28H31FN4O4 — CID 68940857

IUPAC5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1cc2c3c([nH]c2cc1F)C(c1cccc(O)c1)N1C(=O)N(CCN2CCCCC2)C(=O)C1(C)C3
InChIInChI=1S/C28H31FN4O4/c1-28-16-20-19-14-23(37-2)21(29)15-22(19)30-24(20)25(17-7-6-8-18(34)13-17)33(28)27(36)32(26(28)35)12-11-31-9-4-3-5-10-31/h6-8,13-15,25,30,34H,3-5,9-12,16H2,1-2H3
InChIKeySJDOZOAQUMUCDK-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.18
Rot. Bonds5

About 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-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)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 68940857) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-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 Name5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID68940857
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1cc2c3c([nH]c2cc1F)C(c1cccc(O)c1)N1C(=O)N(CCN2CCCCC2)C(=O)C1(C)C3
InChIInChI=1S/C28H31FN4O4/c1-28-16-20-19-14-23(37-2)21(29)15-22(19)30-24(20)25(17-7-6-8-18(34)13-17)33(28)27(36)32(26(28)35)12-11-31-9-4-3-5-10-31/h6-8,13-15,25,30,34H,3-5,9-12,16H2,1-2H3
InChIKeySJDOZOAQUMUCDK-UHFFFAOYSA-N
XLogP4.18
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.18
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 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-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 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 68940857) is 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-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 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-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 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is COc1cc2c3c([nH]c2cc1F)C(c1cccc(O)c1)N1C(=O)N(CCN2CCCCC2)C(=O)C1(C)C3.
What is the InChIKey of 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-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 SJDOZOAQUMUCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-28-16-20-19-14-23(37-2)21(29)15-22(19)30-24(20)25(17-7-6-8-18(34)13-17)33(28)27(36)32(26(28)35)12-11-31-9-4-3-5-10-31/h6-8,13-15,25,30,34H,3-5,9-12,16H2,1-2H3.
What are the key properties of 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-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)-4-methoxy-15-methyl-13-(2-piperidin-1-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 506.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-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 68940857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).