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

C23H23ClN4O4S — CID 51048387

IUPAC1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H23ClN4O4S/c1-4-5-10-33-23-25-21-19(26-27-23)15-8-6-7-9-17(15)28(13(2)29)22(32-21)14-11-16(24)20(30)18(12-14)31-3/h6-9,11-12,22,30H,4-5,10H2,1-3H3
InChIKeyPKLRFXKTMYVOCX-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.24
Rot. Bonds6

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

1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 51048387) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID51048387
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H23ClN4O4S/c1-4-5-10-33-23-25-21-19(26-27-23)15-8-6-7-9-17(15)28(13(2)29)22(32-21)14-11-16(24)20(30)18(12-14)31-3/h6-9,11-12,22,30H,4-5,10H2,1-3H3
InChIKeyPKLRFXKTMYVOCX-UHFFFAOYSA-N
XLogP5.24
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 51048387) is 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)OC(c1cc(Cl)c(O)c(OC)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is PKLRFXKTMYVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-4-5-10-33-23-25-21-19(26-27-23)15-8-6-7-9-17(15)28(13(2)29)22(32-21)14-11-16(24)20(30)18(12-14)31-3/h6-9,11-12,22,30H,4-5,10H2,1-3H3.
What are the key properties of 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 486.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 51048387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).