2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C26H24N4O4S — CID 2907286

IUPAC2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESCOc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc(OC)c1O
InChIInChI=1S/C26H24N4O4S/c1-15-8-10-16(11-9-15)14-35-26-28-25-22(29-30-26)18-6-4-5-7-19(18)27-24(34-25)17-12-20(32-2)23(31)21(13-17)33-3/h4-13,24,27,31H,14H2,1-3H3
InChIKeyHSYPDCIRBDSNBB-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.37
Rot. Bonds6

About 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 2907286) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
PubChem CID2907286
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESCOc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc(OC)c1O
InChIInChI=1S/C26H24N4O4S/c1-15-8-10-16(11-9-15)14-35-26-28-25-22(29-30-26)18-6-4-5-7-19(18)27-24(34-25)17-12-20(32-2)23(31)21(13-17)33-3/h4-13,24,27,31H,14H2,1-3H3
InChIKeyHSYPDCIRBDSNBB-UHFFFAOYSA-N
XLogP5.37
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 2907286) is 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is COc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The InChIKey is HSYPDCIRBDSNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-15-8-10-16(11-9-15)14-35-26-28-25-22(29-30-26)18-6-4-5-7-19(18)27-24(34-25)17-12-20(32-2)23(31)21(13-17)33-3/h4-13,24,27,31H,14H2,1-3H3.
What are the key properties of 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 488.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 2907286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).