5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C23H25FN2 — CID 15646141

IUPAC5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESFc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCCc1ccccc1
InChIInChI=1S/C23H25FN2/c24-17-9-11-20-19(14-17)23-21(25-20)15-18-10-12-22(23)26(18)13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9,11,14,18,22,25H,4-5,8,10,12-13,15H2
InChIKeySOTXRBRECFGWCR-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.39
Rot. Bonds5

About 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 15646141) has the molecular formula C23H25FN2 and a molecular weight of 348.47 g/mol. Its IUPAC name is 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID15646141
Molecular FormulaC23H25FN2
Molecular Weight348.47 g/mol
Exact Mass348.20
IUPAC Name5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESFc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCCc1ccccc1
InChIInChI=1S/C23H25FN2/c24-17-9-11-20-19(14-17)23-21(25-20)15-18-10-12-22(23)26(18)13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9,11,14,18,22,25H,4-5,8,10,12-13,15H2
InChIKeySOTXRBRECFGWCR-UHFFFAOYSA-N
XLogP5.39
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 15646141) is 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCCc1ccccc1.
What is the InChIKey of 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is SOTXRBRECFGWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2/c24-17-9-11-20-19(14-17)23-21(25-20)15-18-10-12-22(23)26(18)13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9,11,14,18,22,25H,4-5,8,10,12-13,15H2.
What are the key properties of 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 348.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 15646141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).