4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one

C23H22F2N2O — CID 15646133

IUPAC4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2
InChIKeySWEUQJQJCWSLBM-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.17
Rot. Bonds5

About 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one

4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 15646133) has the molecular formula C23H22F2N2O and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID15646133
Molecular FormulaC23H22F2N2O
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2
InChIKeySWEUQJQJCWSLBM-UHFFFAOYSA-N
XLogP5.17
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one (CID 15646133) is 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1.
What is the InChIKey of 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is SWEUQJQJCWSLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2.
What are the key properties of 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one?
4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 380.44 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 15646133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).