1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one

C18H26BrNO — CID 65014455

IUPAC1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC(CBr)c2ccccc2)CC1
InChIInChI=1S/C18H26BrNO/c1-14(2)15-8-9-18(21)20(11-10-15)13-17(12-19)16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3
InChIKeyOSKOVURDSQWYSO-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.45
Rot. Bonds5

About 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one

1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one (PubChem CID 65014455) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
PubChem CID65014455
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC(CBr)c2ccccc2)CC1
InChIInChI=1S/C18H26BrNO/c1-14(2)15-8-9-18(21)20(11-10-15)13-17(12-19)16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3
InChIKeyOSKOVURDSQWYSO-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione
CID 79936907
1-(2-amino-2-cyclopentylethyl)-5-propan-2-ylazepan-2-one
CID 104747788
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
CID 115773415
1-(3-bromo-2-phenylpropyl)piperidine-2,6-dione
CID 65014543
1-[[1-(bromomethyl)cyclopropyl]methyl]-5-propan-2-ylazepan-2-one
CID 65008904
1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one
CID 104511323
2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one
CID 65014309
[1-(3-bromo-2-phenylpropyl)piperidin-4-yl]methanol
CID 65016137
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
1-(3-bromo-2-phenylpropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750262
(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
CID 101253981
3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 65014705

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one (CID 65014455) is 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(CC(CBr)c2ccccc2)CC1.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one?
The InChIKey is OSKOVURDSQWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-14(2)15-8-9-18(21)20(11-10-15)13-17(12-19)16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3.
What are the key properties of 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one?
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one has a molecular weight of 352.32 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 65014455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).