4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one

C15H12FN4OS+ — CID 172787020

IUPAC4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one
SMILESCc1c2c(c[s+]1C)[nH]c(=O)n1nc(-c3ccccc3F)nc21
InChIInChI=1S/C15H11FN4OS/c1-8-12-11(7-22(8)2)17-15(21)20-14(12)18-13(19-20)9-5-3-4-6-10(9)16/h3-7H,1-2H3/p+1
InChIKeyPARBPPNNBIFLEO-UHFFFAOYSA-O
MW315.35 g/mol
LogP2.97
Rot. Bonds1

About 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one

4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one (PubChem CID 172787020) has the molecular formula C15H12FN4OS+ and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one
PubChem CID172787020
Molecular FormulaC15H12FN4OS+
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one
SMILESCc1c2c(c[s+]1C)[nH]c(=O)n1nc(-c3ccccc3F)nc21
InChIInChI=1S/C15H11FN4OS/c1-8-12-11(7-22(8)2)17-15(21)20-14(12)18-13(19-20)9-5-3-4-6-10(9)16/h3-7H,1-2H3/p+1
InChIKeyPARBPPNNBIFLEO-UHFFFAOYSA-O
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one?
The IUPAC name of 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one (CID 172787020) is 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one is Cc1c2c(c[s+]1C)[nH]c(=O)n1nc(-c3ccccc3F)nc21.
What is the InChIKey of 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one?
The InChIKey is PARBPPNNBIFLEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11FN4OS/c1-8-12-11(7-22(8)2)17-15(21)20-14(12)18-13(19-20)9-5-3-4-6-10(9)16/h3-7H,1-2H3/p+1.
What are the key properties of 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one?
4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one has a molecular weight of 315.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-11,12-dimethyl-11-thionia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-7-one is sourced from PubChem (CID 172787020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).