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

C22H18N4O2S — CID 7441850

IUPAC(6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C22H18N4O2S/c1-27-17-12-11-13-7-3-4-8-14(13)18(17)20-23-16-10-6-5-9-15(16)19-21(28-20)24-22(29-2)26-25-19/h3-12,20,23H,1-2H3/t20-/m1/s1
InChIKeyIFQZEOXRDDOBNA-HXUWFJFHSA-N
MW402.48 g/mol
LogP4.93
Rot. Bonds3

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

(6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 7441850) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID7441850
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name(6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C22H18N4O2S/c1-27-17-12-11-13-7-3-4-8-14(13)18(17)20-23-16-10-6-5-9-15(16)19-21(28-20)24-22(29-2)26-25-19/h3-12,20,23H,1-2H3/t20-/m1/s1
InChIKeyIFQZEOXRDDOBNA-HXUWFJFHSA-N
XLogP4.93
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408227
6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037511
(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407694
1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol
CID 6414725
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6408642
(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403708
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854
1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 5494468
(6R)-6-(2-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403304
(6R)-3-methylsulfanyl-6-(2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406015

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 7441850) is (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1.
What is the InChIKey of (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is IFQZEOXRDDOBNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-27-17-12-11-13-7-3-4-8-14(13)18(17)20-23-16-10-6-5-9-15(16)19-21(28-20)24-22(29-2)26-25-19/h3-12,20,23H,1-2H3/t20-/m1/s1.
What are the key properties of (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 402.48 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 7441850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).