oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C16H21NO2 — CID 162633951

IUPACoxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(C1CCOCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H21NO2/c18-16(15-7-11-19-12-8-15)17-9-5-13-3-1-2-4-14(13)6-10-17/h1-4,15H,5-12H2
InChIKeyNTZRHXOFDXKHQH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.04
Rot. Bonds1

About oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 162633951) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Nameoxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID162633951
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameoxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(C1CCOCC1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H21NO2/c18-16(15-7-11-19-12-8-15)17-9-5-13-3-1-2-4-14(13)6-10-17/h1-4,15H,5-12H2
InChIKeyNTZRHXOFDXKHQH-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
CID 163341356
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-(oxan-4-yl)methanone
CID 144801844
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 58940770
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
CID 154563930
[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methanone
CID 96571349
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 113074079
[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 51238687
cyclopropyl-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]methanone
CID 26290467

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 162633951) is oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is O=C(C1CCOCC1)N1CCc2ccccc2CC1.
What is the InChIKey of oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is NTZRHXOFDXKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(15-7-11-19-12-8-15)17-9-5-13-3-1-2-4-14(13)6-10-17/h1-4,15H,5-12H2.
What are the key properties of oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 259.35 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 162633951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).