azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone

C23H31BrN2O2 — CID 55554449

IUPACazepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)C2(c3ccc(Br)cc3)CCC2)CC1)N1CCCCCC1
InChIInChI=1S/C23H31BrN2O2/c24-20-8-6-19(7-9-20)23(12-5-13-23)22(28)26-16-10-18(11-17-26)21(27)25-14-3-1-2-4-15-25/h6-9,18H,1-5,10-17H2
InChIKeyLCYJVKCAFOIBQT-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.51
Rot. Bonds3

About azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone (PubChem CID 55554449) has the molecular formula C23H31BrN2O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone
PubChem CID55554449
Molecular FormulaC23H31BrN2O2
Molecular Weight447.42 g/mol
Exact Mass446.16
IUPAC Nameazepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)C2(c3ccc(Br)cc3)CCC2)CC1)N1CCCCCC1
InChIInChI=1S/C23H31BrN2O2/c24-20-8-6-19(7-9-20)23(12-5-13-23)22(28)26-16-10-18(11-17-26)21(27)25-14-3-1-2-4-15-25/h6-9,18H,1-5,10-17H2
InChIKeyLCYJVKCAFOIBQT-UHFFFAOYSA-N
XLogP4.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
1-[1-(4-bromophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxamide
CID 71894711
(4-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclobutyl]methanone
CID 119375691
azepan-1-yl-[1-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperidin-4-yl]methanone
CID 55607122
1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidine-3-carboxylic acid
CID 119167254
[1-(4-bromophenyl)cyclobutyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562761
[1-(4-bromophenyl)cyclobutyl]-(4-methoxypiperidin-1-yl)methanone
CID 55555458
2-[1-[1-(4-bromophenyl)cyclopentanecarbonyl]piperidin-4-yl]acetic acid
CID 119177843
[1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78778814
1-[4-[1-(4-bromophenyl)cyclobutanecarbonyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55566412
(3-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclobutyl]methanone;hydrochloride
CID 119380404
(4-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 119375609

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone (CID 55554449) is azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone is O=C(C1CCN(C(=O)C2(c3ccc(Br)cc3)CCC2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone?
The InChIKey is LCYJVKCAFOIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O2/c24-20-8-6-19(7-9-20)23(12-5-13-23)22(28)26-16-10-18(11-17-26)21(27)25-14-3-1-2-4-15-25/h6-9,18H,1-5,10-17H2.
What are the key properties of azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone has a molecular weight of 447.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[1-(4-bromophenyl)cyclobutanecarbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55554449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).