4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one

C24H25FN2O — CID 15646143

IUPAC4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O/c25-17-12-10-16(11-13-17)23(28)9-4-14-27-18-5-3-8-22(27)24-19-6-1-2-7-20(19)26-21(24)15-18/h1-2,6-7,10-13,18,22,26H,3-5,8-9,14-15H2
InChIKeyCBYRMSTXGLKWPL-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.42
Rot. Bonds5

About 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one

4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 15646143) has the molecular formula C24H25FN2O and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID15646143
Molecular FormulaC24H25FN2O
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O/c25-17-12-10-16(11-13-17)23(28)9-4-14-27-18-5-3-8-22(27)24-19-6-1-2-7-20(19)26-21(24)15-18/h1-2,6-7,10-13,18,22,26H,3-5,8-9,14-15H2
InChIKeyCBYRMSTXGLKWPL-UHFFFAOYSA-N
XLogP5.42
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one (CID 15646143) is 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1.
What is the InChIKey of 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is CBYRMSTXGLKWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O/c25-17-12-10-16(11-13-17)23(28)9-4-14-27-18-5-3-8-22(27)24-19-6-1-2-7-20(19)26-21(24)15-18/h1-2,6-7,10-13,18,22,26H,3-5,8-9,14-15H2.
What are the key properties of 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one?
4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 376.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 15646143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).