4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C23H18N4O2S — CID 7802831

IUPAC4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1
InChIInChI=1S/C23H18N4O2S/c28-17-12-10-16(11-13-17)21-24-19-9-5-4-8-18(19)20-22(29-21)25-23(27-26-20)30-14-15-6-2-1-3-7-15/h1-13,21,24,28H,14H2/t21-/m0/s1
InChIKeyCCOHHMBSUKQKFY-NRFANRHFSA-N
MW414.49 g/mol
LogP5.04
Rot. Bonds4

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

4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 7802831) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

Compound Name4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
PubChem CID7802831
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1
InChIInChI=1S/C23H18N4O2S/c28-17-12-10-16(11-13-17)21-24-19-9-5-4-8-18(19)20-22(29-21)25-23(27-26-20)30-14-15-6-2-1-3-7-15/h1-13,21,24,28H,14H2/t21-/m0/s1
InChIKeyCCOHHMBSUKQKFY-NRFANRHFSA-N
XLogP5.04
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The IUPAC name of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 7802831) is 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.
What is the SMILES notation for 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The canonical SMILES for 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1.
What is the InChIKey of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The InChIKey is CCOHHMBSUKQKFY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18N4O2S/c28-17-12-10-16(11-13-17)21-24-19-9-5-4-8-18(19)20-22(29-21)25-23(27-26-20)30-14-15-6-2-1-3-7-15/h1-13,21,24,28H,14H2/t21-/m0/s1.
What are the key properties of 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 414.49 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 7802831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).