1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C24H25ClN4O2S — CID 46322865

IUPAC1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCc1ccc2c(c1)-c1nnc(SCC(C)C)nc1OC(c1cccc(Cl)c1)N2C(C)=O
InChIInChI=1S/C24H25ClN4O2S/c1-5-16-9-10-20-19(11-16)21-22(26-24(28-27-21)32-13-14(2)3)31-23(29(20)15(4)30)17-7-6-8-18(25)12-17/h6-12,14,23H,5,13H2,1-4H3
InChIKeyFDTFBGHBZCNWFD-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.95
Rot. Bonds5

About 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322865) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322865
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCc1ccc2c(c1)-c1nnc(SCC(C)C)nc1OC(c1cccc(Cl)c1)N2C(C)=O
InChIInChI=1S/C24H25ClN4O2S/c1-5-16-9-10-20-19(11-16)21-22(26-24(28-27-21)32-13-14(2)3)31-23(29(20)15(4)30)17-7-6-8-18(25)12-17/h6-12,14,23H,5,13H2,1-4H3
InChIKeyFDTFBGHBZCNWFD-UHFFFAOYSA-N
XLogP5.95
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322865) is 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCc1ccc2c(c1)-c1nnc(SCC(C)C)nc1OC(c1cccc(Cl)c1)N2C(C)=O.
What is the InChIKey of 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is FDTFBGHBZCNWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-5-16-9-10-20-19(11-16)21-22(26-24(28-27-21)32-13-14(2)3)31-23(29(20)15(4)30)17-7-6-8-18(25)12-17/h6-12,14,23H,5,13H2,1-4H3.
What are the key properties of 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 469.01 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).