3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one

C16H21NO2 — CID 103058042

IUPAC3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one
SMILESO=C1CCOCC1CN1CCc2ccccc2CC1
InChIInChI=1S/C16H21NO2/c18-16-7-10-19-12-15(16)11-17-8-5-13-3-1-2-4-14(13)6-9-17/h1-4,15H,5-12H2
InChIKeyFWCDBZCISFHDNF-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.69
Rot. Bonds2

About 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one

3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one (PubChem CID 103058042) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one.

Molecular Properties

Compound Name3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one
PubChem CID103058042
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one
SMILESO=C1CCOCC1CN1CCc2ccccc2CC1
InChIInChI=1S/C16H21NO2/c18-16-7-10-19-12-15(16)11-17-8-5-13-3-1-2-4-14(13)6-9-17/h1-4,15H,5-12H2
InChIKeyFWCDBZCISFHDNF-UHFFFAOYSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thiomorpholin-4-ylmethyl)oxan-4-one
CID 103057646
2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione
CID 82277834
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077
3-[(4-ethylpiperidin-1-yl)methyl]oxan-4-one
CID 103057909
3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103057762
3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-ol
CID 103061636
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methylcyclohexan-1-one
CID 55094446
3-benzyloxan-4-one
CID 58654175
3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one
CID 103058177
5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxolan-2-one
CID 157011867
3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]oxan-4-one
CID 107228846
2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one
CID 79842210

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one?
The IUPAC name of 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one (CID 103058042) is 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one.
What is the SMILES notation for 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one?
The canonical SMILES for 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one is O=C1CCOCC1CN1CCc2ccccc2CC1.
What is the InChIKey of 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one?
The InChIKey is FWCDBZCISFHDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16-7-10-19-12-15(16)11-17-8-5-13-3-1-2-4-14(13)6-9-17/h1-4,15H,5-12H2.
What are the key properties of 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one?
3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one has a molecular weight of 259.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one is sourced from PubChem (CID 103058042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).