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

C19H16ClFN4OS — CID 6414400

IUPAC6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1c(F)cccc1Cl)Nc1ccccc1-2
InChIInChI=1S/C19H16ClFN4OS/c1-2-10-27-19-23-18-16(24-25-19)11-6-3-4-9-14(11)22-17(26-18)15-12(20)7-5-8-13(15)21/h3-9,17,22H,2,10H2,1H3
InChIKeyCXEJBZXGKKOTGI-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.34
Rot. Bonds4

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

6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6414400) has the molecular formula C19H16ClFN4OS and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6414400
Molecular FormulaC19H16ClFN4OS
Molecular Weight402.88 g/mol
Exact Mass402.07
IUPAC Name6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1c(F)cccc1Cl)Nc1ccccc1-2
InChIInChI=1S/C19H16ClFN4OS/c1-2-10-27-19-23-18-16(24-25-19)11-6-3-4-9-14(11)22-17(26-18)15-12(20)7-5-8-13(15)21/h3-9,17,22H,2,10H2,1H3
InChIKeyCXEJBZXGKKOTGI-UHFFFAOYSA-N
XLogP5.34
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6414400) is 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1c(F)cccc1Cl)Nc1ccccc1-2.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is CXEJBZXGKKOTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4OS/c1-2-10-27-19-23-18-16(24-25-19)11-6-3-4-9-14(11)22-17(26-18)15-12(20)7-5-8-13(15)21/h3-9,17,22H,2,10H2,1H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 402.88 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6414400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).