1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C18H24N2O3S — CID 100637360

IUPAC1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N3CCC=C(C)C3)cc2CC1
InChIInChI=1S/C18H24N2O3S/c1-14-4-3-9-20(13-14)24(22,23)18-6-5-16-7-10-19(15(2)21)11-8-17(16)12-18/h4-6,12H,3,7-11,13H2,1-2H3
InChIKeyPVFGNMILXWGALW-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.97
Rot. Bonds2

About 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 100637360) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID100637360
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N3CCC=C(C)C3)cc2CC1
InChIInChI=1S/C18H24N2O3S/c1-14-4-3-9-20(13-14)24(22,23)18-6-5-16-7-10-19(15(2)21)11-8-17(16)12-18/h4-6,12H,3,7-11,13H2,1-2H3
InChIKeyPVFGNMILXWGALW-UHFFFAOYSA-N
XLogP1.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
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CID 106315307
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114172233
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
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1-[7-(3,5-dimethylmorpholin-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 110309976
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 70722162
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 58282894
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 100637360) is 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is CC(=O)N1CCc2ccc(S(=O)(=O)N3CCC=C(C)C3)cc2CC1.
What is the InChIKey of 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is PVFGNMILXWGALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-14-4-3-9-20(13-14)24(22,23)18-6-5-16-7-10-19(15(2)21)11-8-17(16)12-18/h4-6,12H,3,7-11,13H2,1-2H3.
What are the key properties of 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 348.47 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 100637360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).