13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C24H25FN4O3 — CID 25222182

About 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 25222182) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
• PubChem CID: 25222182
• Molecular Formula: C24H25FN4O3
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.19
• IUPAC Name: 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
• SMILES: CN(C)CCCN1C(=O)C2Cc3c([nH]c4cc(F)ccc34)C(c3cccc(O)c3)N2C1=O
• InChI: InChI=1S/C24H25FN4O3/c1-27(2)9-4-10-28-23(31)20-13-18-17-8-7-15(25)12-19(17)26-21(18)22(29(20)24(28)32)14-5-3-6-16(30)11-14/h3,5-8,11-12,20,22,26,30H,4,9-10,13H2,1-2H3
• InChIKey: IRBVRKHFMOSZKV-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 79.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The IUPAC name of 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 25222182) is 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

What is the SMILES notation for 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The canonical SMILES for 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CN(C)CCCN1C(=O)C2Cc3c([nH]c4cc(F)ccc34)C(c3cccc(O)c3)N2C1=O.

What is the InChIKey of 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The InChIKey is IRBVRKHFMOSZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-27(2)9-4-10-28-23(31)20-13-18-17-8-7-15(25)12-19(17)26-21(18)22(29(20)24(28)32)14-5-3-6-16(30)11-14/h3,5-8,11-12,20,22,26,30H,4,9-10,13H2,1-2H3.

What are the key properties of 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 436.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 25222182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).