6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one

C16H21BrN2O — CID 66480106

IUPAC6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one
SMILESCc1cc(C2C(N)CCCC(=O)N2C2CC2)ccc1Br
InChIInChI=1S/C16H21BrN2O/c1-10-9-11(5-8-13(10)17)16-14(18)3-2-4-15(20)19(16)12-6-7-12/h5,8-9,12,14,16H,2-4,6-7,18H2,1H3
InChIKeyLHJXBCWZORTYIL-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.30
Rot. Bonds2

About 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one

6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one (PubChem CID 66480106) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one.

Molecular Properties

Compound Name6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one
PubChem CID66480106
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one
SMILESCc1cc(C2C(N)CCCC(=O)N2C2CC2)ccc1Br
InChIInChI=1S/C16H21BrN2O/c1-10-9-11(5-8-13(10)17)16-14(18)3-2-4-15(20)19(16)12-6-7-12/h5,8-9,12,14,16H,2-4,6-7,18H2,1H3
InChIKeyLHJXBCWZORTYIL-UHFFFAOYSA-N
XLogP3.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one?
The IUPAC name of 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one (CID 66480106) is 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one.
What is the SMILES notation for 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one?
The canonical SMILES for 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one is Cc1cc(C2C(N)CCCC(=O)N2C2CC2)ccc1Br.
What is the InChIKey of 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one?
The InChIKey is LHJXBCWZORTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-10-9-11(5-8-13(10)17)16-14(18)3-2-4-15(20)19(16)12-6-7-12/h5,8-9,12,14,16H,2-4,6-7,18H2,1H3.
What are the key properties of 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one?
6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one has a molecular weight of 337.26 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-bromo-3-methylphenyl)-1-cyclopropylazepan-2-one is sourced from PubChem (CID 66480106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).