10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde

C17H12FN3O2S — CID 25243739

IUPAC10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde
SMILESCn1c2cc(C=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C17H12FN3O2S/c1-20-14-6-11(9-22)24-16(14)12-7-19-21(17(23)15(12)20)8-10-4-2-3-5-13(10)18/h2-7,9H,8H2,1H3
InChIKeyWZZCTWMITOXLPX-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.95
Rot. Bonds3

About 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde

10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde (PubChem CID 25243739) has the molecular formula C17H12FN3O2S and a molecular weight of 341.37 g/mol. Its IUPAC name is 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde
PubChem CID25243739
Molecular FormulaC17H12FN3O2S
Molecular Weight341.37 g/mol
Exact Mass341.06
IUPAC Name10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde
SMILESCn1c2cc(C=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIInChI=1S/C17H12FN3O2S/c1-20-14-6-11(9-22)24-16(14)12-7-19-21(17(23)15(12)20)8-10-4-2-3-5-13(10)18/h2-7,9H,8H2,1H3
InChIKeyWZZCTWMITOXLPX-UHFFFAOYSA-N
XLogP2.95
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde?
The IUPAC name of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde (CID 25243739) is 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde.
What is the SMILES notation for 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde?
The canonical SMILES for 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde is Cn1c2cc(C=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21.
What is the InChIKey of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde?
The InChIKey is WZZCTWMITOXLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S/c1-20-14-6-11(9-22)24-16(14)12-7-19-21(17(23)15(12)20)8-10-4-2-3-5-13(10)18/h2-7,9H,8H2,1H3.
What are the key properties of 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde?
10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde has a molecular weight of 341.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde is sourced from PubChem (CID 25243739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).