1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C21H26N2O5S — CID 138995368

IUPAC1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2CC1
InChIInChI=1S/C21H26N2O5S/c1-15-3-6-21(28-15)20-14-27-12-11-23(20)29(25,26)19-5-4-17-7-9-22(16(2)24)10-8-18(17)13-19/h3-6,13,20H,7-12,14H2,1-2H3
InChIKeyBYJINWDRJOVCAB-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.30
Rot. Bonds3

About 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 138995368) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID138995368
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2CC1
InChIInChI=1S/C21H26N2O5S/c1-15-3-6-21(28-15)20-14-27-12-11-23(20)29(25,26)19-5-4-17-7-9-22(16(2)24)10-8-18(17)13-19/h3-6,13,20H,7-12,14H2,1-2H3
InChIKeyBYJINWDRJOVCAB-UHFFFAOYSA-N
XLogP2.30
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-2-(5-methylfuran-2-yl)pyrrolidine
CID 95770658
1-[7-(3,5-dimethylmorpholin-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 110309976
1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 100637360
2-[3-(5-methylfuran-2-yl)morpholine-4-carbonyl]cyclobutane-1-carboxylic acid
CID 120976917
[(3R)-3-(5-methylfuran-2-yl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 97317232
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanone
CID 63846556
1-[5-(2,3-dimethylmorpholin-4-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110727870
4-(3,4-dimethylphenyl)sulfonyl-3-(4-fluorophenyl)morpholine
CID 110871749
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
3-(5-methylfuran-2-yl)-N-(2,4,5-trifluorophenyl)morpholine-4-carboxamide
CID 86799712
1-[4-[3-(4-fluorophenyl)morpholin-4-yl]sulfonylphenyl]ethanone
CID 110663917
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 138995368) is 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is CC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2CC1.
What is the InChIKey of 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is BYJINWDRJOVCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-3-6-21(28-15)20-14-27-12-11-23(20)29(25,26)19-5-4-17-7-9-22(16(2)24)10-8-18(17)13-19/h3-6,13,20H,7-12,14H2,1-2H3.
What are the key properties of 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(5-methylfuran-2-yl)morpholin-4-yl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 138995368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).