N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide

C21H27N3O4S — CID 91910056

IUPACN-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
SMILESCN(CCc1ccccn1)C(=O)CCc1ccc2c(c1)CN(S(C)(=O)=O)CCO2
InChIInChI=1S/C21H27N3O4S/c1-23(12-10-19-5-3-4-11-22-19)21(25)9-7-17-6-8-20-18(15-17)16-24(13-14-28-20)29(2,26)27/h3-6,8,11,15H,7,9-10,12-14,16H2,1-2H3
InChIKeyMORSICNUPLDXLW-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.87
Rot. Bonds7

About N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide

N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 91910056) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
PubChem CID91910056
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
SMILESCN(CCc1ccccn1)C(=O)CCc1ccc2c(c1)CN(S(C)(=O)=O)CCO2
InChIInChI=1S/C21H27N3O4S/c1-23(12-10-19-5-3-4-11-22-19)21(25)9-7-17-6-8-20-18(15-17)16-24(13-14-28-20)29(2,26)27/h3-6,8,11,15H,7,9-10,12-14,16H2,1-2H3
InChIKeyMORSICNUPLDXLW-UHFFFAOYSA-N
XLogP1.87
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 83273950
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
3-(3-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43309212
1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756230
4-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-2-ylbutan-2-one
CID 65444542
3-(furan-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one
CID 45197720
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42483506
N-methyl-2-pyridin-2-yl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
CID 118759249
N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine
CID 126465656
3-(2-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43309211
N-methyl-4-morpholin-4-ylsulfonyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 55353222
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
The IUPAC name of N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide (CID 91910056) is N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide.
What is the SMILES notation for N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
The canonical SMILES for N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide is CN(CCc1ccccn1)C(=O)CCc1ccc2c(c1)CN(S(C)(=O)=O)CCO2.
What is the InChIKey of N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
The InChIKey is MORSICNUPLDXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23(12-10-19-5-3-4-11-22-19)21(25)9-7-17-6-8-20-18(15-17)16-24(13-14-28-20)29(2,26)27/h3-6,8,11,15H,7,9-10,12-14,16H2,1-2H3.
What are the key properties of N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide?
N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 91910056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).