1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one

C17H30BrNO2 — CID 65007024

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CC2(CBr)CCOCC2)CC1
InChIInChI=1S/C17H30BrNO2/c1-16(2,3)14-4-5-15(20)19(9-6-14)13-17(12-18)7-10-21-11-8-17/h14H,4-13H2,1-3H3
InChIKeyFQCKPHSSQIAQGV-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.85
Rot. Bonds3

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one

1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one (PubChem CID 65007024) has the molecular formula C17H30BrNO2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
PubChem CID65007024
Molecular FormulaC17H30BrNO2
Molecular Weight360.34 g/mol
Exact Mass359.15
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CC2(CBr)CCOCC2)CC1
InChIInChI=1S/C17H30BrNO2/c1-16(2,3)14-4-5-15(20)19(9-6-14)13-17(12-18)7-10-21-11-8-17/h14H,4-13H2,1-3H3
InChIKeyFQCKPHSSQIAQGV-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one (CID 65007024) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one is CC(C)(C)C1CCC(=O)N(CC2(CBr)CCOCC2)CC1.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one?
The InChIKey is FQCKPHSSQIAQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrNO2/c1-16(2,3)14-4-5-15(20)19(9-6-14)13-17(12-18)7-10-21-11-8-17/h14H,4-13H2,1-3H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one has a molecular weight of 360.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one is sourced from PubChem (CID 65007024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).