11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde

C19H17FN4O2 — CID 58992946

IUPAC11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)COCc1ncnn1-2
InChIInChI=1S/C19H17FN4O2/c1-11(2)18-14(7-25)17(12-3-5-13(20)6-4-12)15-8-26-9-16-21-10-22-24(16)19(15)23-18/h3-7,10-11H,8-9H2,1-2H3
InChIKeyYYUXVZXNVWZXNY-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.43
Rot. Bonds3

About 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde

11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde (PubChem CID 58992946) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde.

Molecular Properties

Compound Name11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde
PubChem CID58992946
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)COCc1ncnn1-2
InChIInChI=1S/C19H17FN4O2/c1-11(2)18-14(7-25)17(12-3-5-13(20)6-4-12)15-8-26-9-16-21-10-22-24(16)19(15)23-18/h3-7,10-11H,8-9H2,1-2H3
InChIKeyYYUXVZXNVWZXNY-UHFFFAOYSA-N
XLogP3.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.43
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-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-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-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde?
The IUPAC name of 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde (CID 58992946) is 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde.
What is the SMILES notation for 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde?
The canonical SMILES for 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)COCc1ncnn1-2.
What is the InChIKey of 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde?
The InChIKey is YYUXVZXNVWZXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-11(2)18-14(7-25)17(12-3-5-13(20)6-4-12)15-8-26-9-16-21-10-22-24(16)19(15)23-18/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde?
11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde has a molecular weight of 352.37 g/mol, XLogP of 3.43, 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-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-12-carbaldehyde is sourced from PubChem (CID 58992946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).