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

C22H16ClN5OS — CID 41139703

IUPAC(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1ccc(CSc2nnc3c(n2)O[C@H](c2ccccn2)Nc2ccccc2-3)cc1
InChIInChI=1S/C22H16ClN5OS/c23-15-10-8-14(9-11-15)13-30-22-26-21-19(27-28-22)16-5-1-2-6-17(16)25-20(29-21)18-7-3-4-12-24-18/h1-12,20,25H,13H2/t20-/m1/s1
InChIKeyQQWNTLBNIWOFQB-HXUWFJFHSA-N
MW433.92 g/mol
LogP5.38
Rot. Bonds4

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

(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 41139703) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID41139703
Molecular FormulaC22H16ClN5OS
Molecular Weight433.92 g/mol
Exact Mass433.08
IUPAC Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESClc1ccc(CSc2nnc3c(n2)O[C@H](c2ccccn2)Nc2ccccc2-3)cc1
InChIInChI=1S/C22H16ClN5OS/c23-15-10-8-14(9-11-15)13-30-22-26-21-19(27-28-22)16-5-1-2-6-17(16)25-20(29-21)18-7-3-4-12-24-18/h1-12,20,25H,13H2/t20-/m1/s1
InChIKeyQQWNTLBNIWOFQB-HXUWFJFHSA-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 (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402006
3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6418577
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402051
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
(6R)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405857
2-[2-[(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 40774005
(6R)-3-butylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408424
3-[(4-chlorophenyl)methylsulfanyl]-6-(5-phenyl-1H-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2906979
6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037621
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
4-[(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
CID 26366461
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 41139703) is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Clc1ccc(CSc2nnc3c(n2)O[C@H](c2ccccn2)Nc2ccccc2-3)cc1.
What is the InChIKey of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is QQWNTLBNIWOFQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16ClN5OS/c23-15-10-8-14(9-11-15)13-30-22-26-21-19(27-28-22)16-5-1-2-6-17(16)25-20(29-21)18-7-3-4-12-24-18/h1-12,20,25H,13H2/t20-/m1/s1.
What are the key properties of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-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 (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 41139703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).