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

C24H19FN4OS — CID 2895353

IUPAC6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCc1ccc(CSc2nnc3c(n2)OC(c2ccc(F)cc2)Nc2ccccc2-3)cc1
InChIInChI=1S/C24H19FN4OS/c1-15-6-8-16(9-7-15)14-31-24-27-23-21(28-29-24)19-4-2-3-5-20(19)26-22(30-23)17-10-12-18(25)13-11-17/h2-13,22,26H,14H2,1H3
InChIKeySSZCJSOXHRKAHK-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.78
Rot. Bonds4

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

6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2895353) has the molecular formula C24H19FN4OS and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2895353
Molecular FormulaC24H19FN4OS
Molecular Weight430.51 g/mol
Exact Mass430.13
IUPAC Name6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCc1ccc(CSc2nnc3c(n2)OC(c2ccc(F)cc2)Nc2ccccc2-3)cc1
InChIInChI=1S/C24H19FN4OS/c1-15-6-8-16(9-7-15)14-31-24-27-23-21(28-29-24)19-4-2-3-5-20(19)26-22(30-23)17-10-12-18(25)13-11-17/h2-13,22,26H,14H2,1H3
InChIKeySSZCJSOXHRKAHK-UHFFFAOYSA-N
XLogP5.78
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2895353) is 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Cc1ccc(CSc2nnc3c(n2)OC(c2ccc(F)cc2)Nc2ccccc2-3)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is SSZCJSOXHRKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4OS/c1-15-6-8-16(9-7-15)14-31-24-27-23-21(28-29-24)19-4-2-3-5-20(19)26-22(30-23)17-10-12-18(25)13-11-17/h2-13,22,26H,14H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 430.51 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2895353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).