(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C22H16ClN5OS — CID 6403584

IUPAC(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccccc1-2
InChIInChI=1S/C22H16ClN5OS/c23-17-7-3-1-5-15(17)13-30-22-26-21-19(27-28-22)16-6-2-4-8-18(16)25-20(29-21)14-9-11-24-12-10-14/h1-12,20,25H,13H2/t20-/m0/s1
InChIKeyDMLKKGLYLJIEIX-FQEVSTJZSA-N
MW433.92 g/mol
LogP5.38
Rot. Bonds4

About (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6403584) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6403584
Molecular FormulaC22H16ClN5OS
Molecular Weight433.92 g/mol
Exact Mass433.08
IUPAC Name(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccccc1-2
InChIInChI=1S/C22H16ClN5OS/c23-17-7-3-1-5-15(17)13-30-22-26-21-19(27-28-22)16-6-2-4-8-18(16)25-20(29-21)14-9-11-24-12-10-14/h1-12,20,25H,13H2/t20-/m0/s1
InChIKeyDMLKKGLYLJIEIX-FQEVSTJZSA-N
XLogP5.38
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403590
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406110
methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 2895883
3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol
CID 40736671
(6S)-6-(5-bromofuran-2-yl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406115
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402002
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
4-[(6S)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7802831
(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402006

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6403584) is (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is DMLKKGLYLJIEIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16ClN5OS/c23-17-7-3-1-5-15(17)13-30-22-26-21-19(27-28-22)16-6-2-4-8-18(16)25-20(29-21)14-9-11-24-12-10-14/h1-12,20,25H,13H2/t20-/m0/s1.
What are the key properties of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 433.92 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6403584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).