1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one

C21H27N3O2 — CID 134076784

IUPAC1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCc2ccccc2C1c1ccnc(N(C)C)c1
InChIInChI=1S/C21H27N3O2/c1-23(2)19-15-17(10-12-22-19)21-18-9-5-4-7-16(18)8-6-13-24(21)20(25)11-14-26-3/h4-5,7,9-10,12,15,21H,6,8,11,13-14H2,1-3H3
InChIKeyAFDRQRZYNPKIIU-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.05
Rot. Bonds5

About 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one

1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one (PubChem CID 134076784) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one
PubChem CID134076784
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCc2ccccc2C1c1ccnc(N(C)C)c1
InChIInChI=1S/C21H27N3O2/c1-23(2)19-15-17(10-12-22-19)21-18-9-5-4-7-16(18)8-6-13-24(21)20(25)11-14-26-3/h4-5,7,9-10,12,15,21H,6,8,11,13-14H2,1-3H3
InChIKeyAFDRQRZYNPKIIU-UHFFFAOYSA-N
XLogP3.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one with MolForge

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Related Compounds

1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone
CID 134076481
4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110400639
3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 46095444
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
1-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 124943361
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 127246797
1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124999557
2-(2-methoxyethoxy)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 103601646
cyclobutyl-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400666
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one (CID 134076784) is 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCc2ccccc2C1c1ccnc(N(C)C)c1.
What is the InChIKey of 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one?
The InChIKey is AFDRQRZYNPKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23(2)19-15-17(10-12-22-19)21-18-9-5-4-7-16(18)8-6-13-24(21)20(25)11-14-26-3/h4-5,7,9-10,12,15,21H,6,8,11,13-14H2,1-3H3.
What are the key properties of 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one?
1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 134076784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).