(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone

C17H23Br2NO — CID 107980470

IUPAC(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C17H23Br2NO/c1-17(2,3)13-5-4-7-20(8-6-13)16(21)12-9-14(18)11-15(19)10-12/h9-11,13H,4-8H2,1-3H3
InChIKeyQKHDVYCPEWRNEN-UHFFFAOYSA-N
MW417.19 g/mol
LogP5.50
Rot. Bonds1

About (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone

(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone (PubChem CID 107980470) has the molecular formula C17H23Br2NO and a molecular weight of 417.19 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
PubChem CID107980470
Molecular FormulaC17H23Br2NO
Molecular Weight417.19 g/mol
Exact Mass415.01
IUPAC Name(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C17H23Br2NO/c1-17(2,3)13-5-4-7-20(8-6-13)16(21)12-9-14(18)11-15(19)10-12/h9-11,13H,4-8H2,1-3H3
InChIKeyQKHDVYCPEWRNEN-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.19
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
CID 125137843
(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
CID 79987284
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055710
5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
CID 104607642
[(4R)-4-tert-butylazepan-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 125169236
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
(4-bromo-2-hydroxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62084706
(3,5-dibromophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107973305
(4-tert-butylazepan-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830003
(4-tert-butylpiperidin-1-yl)-[4-(ethylamino)phenyl]methanone
CID 62179529
(4-tert-butylazepan-1-yl)-(1-methylimidazol-4-yl)methanone
CID 118771341

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone?
The IUPAC name of (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone (CID 107980470) is (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone?
The canonical SMILES for (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone is CC(C)(C)C1CCCN(C(=O)c2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone?
The InChIKey is QKHDVYCPEWRNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2NO/c1-17(2,3)13-5-4-7-20(8-6-13)16(21)12-9-14(18)11-15(19)10-12/h9-11,13H,4-8H2,1-3H3.
What are the key properties of (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone?
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone has a molecular weight of 417.19 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 107980470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).