11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde

C19H18FN5O — CID 58992880

IUPAC11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCn1nnnc1-2
InChIInChI=1S/C19H18FN5O/c1-11(2)17-15(10-26)16(12-5-7-13(20)8-6-12)14-4-3-9-25-19(18(14)21-17)22-23-24-25/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyIUUSCXODSRZSFQ-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.42
Rot. Bonds3

About 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde

11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde (PubChem CID 58992880) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde.

Molecular Properties

Compound Name11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde
PubChem CID58992880
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCn1nnnc1-2
InChIInChI=1S/C19H18FN5O/c1-11(2)17-15(10-26)16(12-5-7-13(20)8-6-12)14-4-3-9-25-19(18(14)21-17)22-23-24-25/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyIUUSCXODSRZSFQ-UHFFFAOYSA-N
XLogP3.42
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde?
The IUPAC name of 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde (CID 58992880) is 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde.
What is the SMILES notation for 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde?
The canonical SMILES for 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCn1nnnc1-2.
What is the InChIKey of 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde?
The InChIKey is IUUSCXODSRZSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-11(2)17-15(10-26)16(12-5-7-13(20)8-6-12)14-4-3-9-25-19(18(14)21-17)22-23-24-25/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde?
11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde has a molecular weight of 351.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-13-propan-2-yl-3,4,5,6,14-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-12-carbaldehyde is sourced from PubChem (CID 58992880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).