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

C20H17ClN4O2S — CID 7045634

IUPAC1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H17ClN4O2S/c1-3-28-20-22-18-17(23-24-20)15-6-4-5-7-16(15)25(12(2)26)19(27-18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3/t19-/m0/s1
InChIKeyILOVVWBKTLPWGP-IBGZPJMESA-N
MW412.90 g/mol
LogP4.75
Rot. Bonds3

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

1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 7045634) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID7045634
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H17ClN4O2S/c1-3-28-20-22-18-17(23-24-20)15-6-4-5-7-16(15)25(12(2)26)19(27-18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3/t19-/m0/s1
InChIKeyILOVVWBKTLPWGP-IBGZPJMESA-N
XLogP4.75
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 7045634) is 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is ILOVVWBKTLPWGP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-3-28-20-22-18-17(23-24-20)15-6-4-5-7-16(15)25(12(2)26)19(27-18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 412.90 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 7045634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).