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

C18H22N4O2S — CID 6407479

IUPAC1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H22N4O2S/c1-4-6-11-25-18-19-17-16(20-21-18)13-9-7-8-10-14(13)22(12(3)23)15(5-2)24-17/h7-10,15H,4-6,11H2,1-3H3/t15-/m0/s1
InChIKeyOGFRPOGIIKVCOT-HNNXBMFYSA-N
MW358.47 g/mol
LogP3.91
Rot. Bonds5

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

1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6407479) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6407479
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H22N4O2S/c1-4-6-11-25-18-19-17-16(20-21-18)13-9-7-8-10-14(13)22(12(3)23)15(5-2)24-17/h7-10,15H,4-6,11H2,1-3H3/t15-/m0/s1
InChIKeyOGFRPOGIIKVCOT-HNNXBMFYSA-N
XLogP3.91
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6407479) is 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is OGFRPOGIIKVCOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-6-11-25-18-19-17-16(20-21-18)13-9-7-8-10-14(13)22(12(3)23)15(5-2)24-17/h7-10,15H,4-6,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 358.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6407479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).