(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone

C19H16N4O3S — CID 7348927

IUPAC(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
SMILESCOc1ccccc1C(=O)[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C19H16N4O3S/c1-25-14-10-6-4-8-12(14)16(24)18-20-13-9-5-3-7-11(13)15-17(26-18)21-19(27-2)23-22-15/h3-10,18,20H,1-2H3/t18-/m1/s1
InChIKeySVRHZTFGWDYKCB-GOSISDBHSA-N
MW380.43 g/mol
LogP3.28
Rot. Bonds4

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

(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone (PubChem CID 7348927) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
PubChem CID7348927
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
SMILESCOc1ccccc1C(=O)[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C19H16N4O3S/c1-25-14-10-6-4-8-12(14)16(24)18-20-13-9-5-3-7-11(13)15-17(26-18)21-19(27-2)23-22-15/h3-10,18,20H,1-2H3/t18-/m1/s1
InChIKeySVRHZTFGWDYKCB-GOSISDBHSA-N
XLogP3.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone
CID 6409369
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
(4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
CID 7027462
(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
CID 2895444
(6R)-6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7441850
2-[2-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6991498
(6R)-6-[(Z)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401878
(6R)-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401877
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406352
(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 (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone (CID 7348927) is (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone is COc1ccccc1C(=O)[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1.
What is the InChIKey of (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?
The InChIKey is SVRHZTFGWDYKCB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-25-14-10-6-4-8-12(14)16(24)18-20-13-9-5-3-7-11(13)15-17(26-18)21-19(27-2)23-22-15/h3-10,18,20H,1-2H3/t18-/m1/s1.
What are the key properties of (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?
(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone has a molecular weight of 380.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone is sourced from PubChem (CID 7348927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).