azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone

C16H22BrNO — CID 802559

IUPACazepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone
SMILESCc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C16H22BrNO/c1-11-12(2)14(10-15(17)13(11)3)16(19)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3
InChIKeyDFDQFCJMCSOKMW-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.39
Rot. Bonds1

About azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone

azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone (PubChem CID 802559) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone
PubChem CID802559
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Nameazepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone
SMILESCc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C
InChIInChI=1S/C16H22BrNO/c1-11-12(2)14(10-15(17)13(11)3)16(19)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3
InChIKeyDFDQFCJMCSOKMW-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone?
The IUPAC name of azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone (CID 802559) is azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone.
What is the SMILES notation for azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone?
The canonical SMILES for azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone is Cc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C.
What is the InChIKey of azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone?
The InChIKey is DFDQFCJMCSOKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-11-12(2)14(10-15(17)13(11)3)16(19)18-8-6-4-5-7-9-18/h10H,4-9H2,1-3H3.
What are the key properties of azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone?
azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone has a molecular weight of 324.26 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-bromo-2,3,4-trimethylphenyl)methanone is sourced from PubChem (CID 802559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).