1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C24H24ClFN4O2S — CID 6415838

IUPAC1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCCSc1nnc2c(n1)OC(c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24ClFN4O2S/c1-3-4-5-8-14-33-24-27-22-21(28-29-24)16-10-6-7-13-19(16)30(15(2)31)23(32-22)20-17(25)11-9-12-18(20)26/h6-7,9-13,23H,3-5,8,14H2,1-2H3
InChIKeyXTOMSSNFDQUBJA-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.45
Rot. Bonds7

About 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6415838) has the molecular formula C24H24ClFN4O2S and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6415838
Molecular FormulaC24H24ClFN4O2S
Molecular Weight487.00 g/mol
Exact Mass486.13
IUPAC Name1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCCSc1nnc2c(n1)OC(c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H24ClFN4O2S/c1-3-4-5-8-14-33-24-27-22-21(28-29-24)16-10-6-7-13-19(16)30(15(2)31)23(32-22)20-17(25)11-9-12-18(20)26/h6-7,9-13,23H,3-5,8,14H2,1-2H3
InChIKeyXTOMSSNFDQUBJA-UHFFFAOYSA-N
XLogP6.45
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[6-(2-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6411925
1-[(6S)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868391
1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415587
1-[(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406402
1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
CID 22332134
1-[6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414334
1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 26366498
1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406463
[3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate
CID 6412795
1-[3-butylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322561
1-[6-(3,4-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414263
1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406529

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6415838) is 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCCSc1nnc2c(n1)OC(c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is XTOMSSNFDQUBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2S/c1-3-4-5-8-14-33-24-27-22-21(28-29-24)16-10-6-7-13-19(16)30(15(2)31)23(32-22)20-17(25)11-9-12-18(20)26/h6-7,9-13,23H,3-5,8,14H2,1-2H3.
What are the key properties of 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 487.00 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6415838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).