(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H22N4O2S — CID 6406352

IUPAC(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccc(C)cc3)nc2O1
InChIInChI=1S/C25H22N4O2S/c1-16-11-13-17(14-12-16)15-32-25-27-24-22(28-29-25)18-7-3-5-9-20(18)26-23(31-24)19-8-4-6-10-21(19)30-2/h3-14,23,26H,15H2,1-2H3/t23-/m0/s1
InChIKeyHLWFQZPLANWJCB-QHCPKHFHSA-N
MW442.54 g/mol
LogP5.65
Rot. Bonds5

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

(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406352) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6406352
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccc(C)cc3)nc2O1
InChIInChI=1S/C25H22N4O2S/c1-16-11-13-17(14-12-16)15-32-25-27-24-22(28-29-25)18-7-3-5-9-20(18)26-23(31-24)19-8-4-6-10-21(19)30-2/h3-14,23,26H,15H2,1-2H3/t23-/m0/s1
InChIKeyHLWFQZPLANWJCB-QHCPKHFHSA-N
XLogP5.65
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141029
(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141028
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
3-[(4-methylphenyl)methylsulfanyl]-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896123
3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895168
6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895353
3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410225
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)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407824
4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406510
6-(4-cyclopentyloxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6416088
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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406352) is (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccc(C)cc3)nc2O1.
What is the InChIKey of (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is HLWFQZPLANWJCB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16-11-13-17(14-12-16)15-32-25-27-24-22(28-29-25)18-7-3-5-9-20(18)26-23(31-24)19-8-4-6-10-21(19)30-2/h3-14,23,26H,15H2,1-2H3/t23-/m0/s1.
What are the key properties of (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 442.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).