6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one

C14H18BrClN2O — CID 66159957

IUPAC6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one
SMILESCCN1C(=O)CCCC(N)C1c1cc(Cl)ccc1Br
InChIInChI=1S/C14H18BrClN2O/c1-2-18-13(19)5-3-4-12(17)14(18)10-8-9(16)6-7-11(10)15/h6-8,12,14H,2-5,17H2,1H3
InChIKeyMDXZJWIMWBSPNJ-UHFFFAOYSA-N
MW345.67 g/mol
LogP3.50
Rot. Bonds2

About 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one

6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one (PubChem CID 66159957) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one.

Molecular Properties

Compound Name6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one
PubChem CID66159957
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one
SMILESCCN1C(=O)CCCC(N)C1c1cc(Cl)ccc1Br
InChIInChI=1S/C14H18BrClN2O/c1-2-18-13(19)5-3-4-12(17)14(18)10-8-9(16)6-7-11(10)15/h6-8,12,14H,2-5,17H2,1H3
InChIKeyMDXZJWIMWBSPNJ-UHFFFAOYSA-N
XLogP3.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one?
The IUPAC name of 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one (CID 66159957) is 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one.
What is the SMILES notation for 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one?
The canonical SMILES for 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one is CCN1C(=O)CCCC(N)C1c1cc(Cl)ccc1Br.
What is the InChIKey of 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one?
The InChIKey is MDXZJWIMWBSPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-2-18-13(19)5-3-4-12(17)14(18)10-8-9(16)6-7-11(10)15/h6-8,12,14H,2-5,17H2,1H3.
What are the key properties of 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one?
6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one has a molecular weight of 345.67 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(2-bromo-5-chlorophenyl)-1-ethylazepan-2-one is sourced from PubChem (CID 66159957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).