1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one

C22H25NOSe — CID 101476539

IUPAC1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one
SMILESC=C([Se]c1ccccc1)C1CCCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C22H25NOSe/c1-18(25-20-12-6-3-7-13-20)21-14-8-9-16-23(22(21)24)17-15-19-10-4-2-5-11-19/h2-7,10-13,21H,1,8-9,14-17H2
InChIKeyFZXBWVCYKYQAQK-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.40
Rot. Bonds6

About 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one

1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one (PubChem CID 101476539) has the molecular formula C22H25NOSe and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one
PubChem CID101476539
Molecular FormulaC22H25NOSe
Molecular Weight398.41 g/mol
Exact Mass399.11
IUPAC Name1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one
SMILESC=C([Se]c1ccccc1)C1CCCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C22H25NOSe/c1-18(25-20-12-6-3-7-13-20)21-14-8-9-16-23(22(21)24)17-15-19-10-4-2-5-11-19/h2-7,10-13,21H,1,8-9,14-17H2
InChIKeyFZXBWVCYKYQAQK-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenylethyl)azepan-2-one
CID 92631748
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one
CID 68582866
1-(2-phenylethyl)-3-pyridin-2-ylpiperidin-2-one
CID 141063687
(3R)-3-amino-1-(2-phenylethyl)pyrrolidin-2-one
CID 11096743
3-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 122209783
3-benzyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741125
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240
N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 95832143
3-[(cyclopentylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 45220478
N-hydroxy-3-[7-oxo-1-(2-phenylethyl)-3,4-dihydro-2H-azepin-6-yl]propanamide
CID 11243577

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one?
The IUPAC name of 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one (CID 101476539) is 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one.
What is the SMILES notation for 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one?
The canonical SMILES for 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one is C=C([Se]c1ccccc1)C1CCCCN(CCc2ccccc2)C1=O.
What is the InChIKey of 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one?
The InChIKey is FZXBWVCYKYQAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOSe/c1-18(25-20-12-6-3-7-13-20)21-14-8-9-16-23(22(21)24)17-15-19-10-4-2-5-11-19/h2-7,10-13,21H,1,8-9,14-17H2.
What are the key properties of 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one?
1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one has a molecular weight of 398.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one is sourced from PubChem (CID 101476539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).