7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde

C18H15FN4O — CID 46968124

IUPAC7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde
SMILESO=CN1C2CCC1c1cnc3cc(-c4cccc(F)c4)nn3c1C2
InChIInChI=1S/C18H15FN4O/c19-12-3-1-2-11(6-12)15-8-18-20-9-14-16-5-4-13(22(16)10-24)7-17(14)23(18)21-15/h1-3,6,8-10,13,16H,4-5,7H2
InChIKeyZBEGPSITDZQFOO-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.75
Rot. Bonds2

About 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde

7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde (PubChem CID 46968124) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde.

Molecular Properties

Compound Name7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde
PubChem CID46968124
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde
SMILESO=CN1C2CCC1c1cnc3cc(-c4cccc(F)c4)nn3c1C2
InChIInChI=1S/C18H15FN4O/c19-12-3-1-2-11(6-12)15-8-18-20-9-14-16-5-4-13(22(16)10-24)7-17(14)23(18)21-15/h1-3,6,8-10,13,16H,4-5,7H2
InChIKeyZBEGPSITDZQFOO-UHFFFAOYSA-N
XLogP2.75
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde?
The IUPAC name of 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde (CID 46968124) is 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde.
What is the SMILES notation for 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde?
The canonical SMILES for 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde is O=CN1C2CCC1c1cnc3cc(-c4cccc(F)c4)nn3c1C2.
What is the InChIKey of 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde?
The InChIKey is ZBEGPSITDZQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c19-12-3-1-2-11(6-12)15-8-18-20-9-14-16-5-4-13(22(16)10-24)7-17(14)23(18)21-15/h1-3,6,8-10,13,16H,4-5,7H2.
What are the key properties of 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde?
7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde has a molecular weight of 322.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene-15-carbaldehyde is sourced from PubChem (CID 46968124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).