3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C23H17FN4OS — CID 22331298

IUPAC3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESFc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1
InChIInChI=1S/C23H17FN4OS/c24-17-12-10-16(11-13-17)21-25-19-9-5-4-8-18(19)20-22(29-21)26-23(28-27-20)30-14-15-6-2-1-3-7-15/h1-13,21,25H,14H2
InChIKeyZCNUJVRGJTXAFR-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.47
Rot. Bonds4

About 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 22331298) has the molecular formula C23H17FN4OS and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID22331298
Molecular FormulaC23H17FN4OS
Molecular Weight416.48 g/mol
Exact Mass416.11
IUPAC Name3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESFc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1
InChIInChI=1S/C23H17FN4OS/c24-17-12-10-16(11-13-17)21-25-19-9-5-4-8-18(19)20-22(29-21)26-23(28-27-20)30-14-15-6-2-1-3-7-15/h1-13,21,25H,14H2
InChIKeyZCNUJVRGJTXAFR-UHFFFAOYSA-N
XLogP5.47
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 22331298) is 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Fc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1.
What is the InChIKey of 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZCNUJVRGJTXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS/c24-17-12-10-16(11-13-17)21-25-19-9-5-4-8-18(19)20-22(29-21)26-23(28-27-20)30-14-15-6-2-1-3-7-15/h1-13,21,25H,14H2.
What are the key properties of 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 416.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 22331298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).