[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone

C24H30N2O3S — CID 26347967

IUPAC[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCOc2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2C1
InChIInChI=1S/C24H30N2O3S/c1-17-13-25(14-18(2)29-17)15-19-8-9-22-20(12-19)16-26(10-11-28-22)24(27)21-6-4-5-7-23(21)30-3/h4-9,12,17-18H,10-11,13-16H2,1-3H3/t17-,18+
InChIKeyDJRKZEXBEUMCEE-HDICACEKSA-N
MW426.58 g/mol
LogP4.05
Rot. Bonds4

About [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone

[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 26347967) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID26347967
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCOc2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2C1
InChIInChI=1S/C24H30N2O3S/c1-17-13-25(14-18(2)29-17)15-19-8-9-22-20(12-19)16-26(10-11-28-22)24(27)21-6-4-5-7-23(21)30-3/h4-9,12,17-18H,10-11,13-16H2,1-3H3/t17-,18+
InChIKeyDJRKZEXBEUMCEE-HDICACEKSA-N
XLogP4.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone with MolForge

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Related Compounds

[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 118756027
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29217764
(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42429643
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576
(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26325136
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfanylphenyl)methanone
CID 42331742
N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50832967
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one
CID 114974257
(5-methyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756899
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone (CID 26347967) is [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCOc2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2C1.
What is the InChIKey of [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is DJRKZEXBEUMCEE-HDICACEKSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-17-13-25(14-18(2)29-17)15-19-8-9-22-20(12-19)16-26(10-11-28-22)24(27)21-6-4-5-7-23(21)30-3/h4-9,12,17-18H,10-11,13-16H2,1-3H3/t17-,18+.
What are the key properties of [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone?
[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 426.58 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 26347967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).