1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone

C18H24N2O2 — CID 166315637

IUPAC1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
SMILESCN1CC=C(CC(=O)N2CCCCc3c(O)cccc32)CC1
InChIInChI=1S/C18H24N2O2/c1-19-11-8-14(9-12-19)13-18(22)20-10-3-2-5-15-16(20)6-4-7-17(15)21/h4,6-8,21H,2-3,5,9-13H2,1H3
InChIKeyVPBSPXWRFZYQGW-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.71
Rot. Bonds2

About 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone

1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone (PubChem CID 166315637) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
PubChem CID166315637
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
SMILESCN1CC=C(CC(=O)N2CCCCc3c(O)cccc32)CC1
InChIInChI=1S/C18H24N2O2/c1-19-11-8-14(9-12-19)13-18(22)20-10-3-2-5-15-16(20)6-4-7-17(15)21/h4,6-8,21H,2-3,5,9-13H2,1H3
InChIKeyVPBSPXWRFZYQGW-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22448980
11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 13285855
1-(4-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 19598465
1-methyl-4-[(2-methylphenyl)methyl]-3,6-dihydro-2H-pyridine
CID 14743021
2-[2-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-benzothiazol-3-one
CID 166386856
2-amino-1-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 18321799
1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 86998468
1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile
CID 166409152
3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid
CID 156507049
1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82506712
ethane;4-ethyl-1-methyl-3,6-dihydro-2H-pyridine
CID 144868102
1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 103018301

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
The IUPAC name of 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone (CID 166315637) is 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone.
What is the SMILES notation for 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
The canonical SMILES for 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone is CN1CC=C(CC(=O)N2CCCCc3c(O)cccc32)CC1.
What is the InChIKey of 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
The InChIKey is VPBSPXWRFZYQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-19-11-8-14(9-12-19)13-18(22)20-10-3-2-5-15-16(20)6-4-7-17(15)21/h4,6-8,21H,2-3,5,9-13H2,1H3.
What are the key properties of 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone has a molecular weight of 300.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone is sourced from PubChem (CID 166315637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).