azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone

C20H22BrNO2 — CID 1012227

IUPACazepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone
SMILESO=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCCC1
InChIInChI=1S/C20H22BrNO2/c21-18-7-3-4-8-19(18)24-15-16-9-11-17(12-10-16)20(23)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeyQNXITLDJDFGKTQ-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.04
Rot. Bonds4

About azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone

azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone (PubChem CID 1012227) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone
PubChem CID1012227
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Nameazepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone
SMILESO=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCCC1
InChIInChI=1S/C20H22BrNO2/c21-18-7-3-4-8-19(18)24-15-16-9-11-17(12-10-16)20(23)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeyQNXITLDJDFGKTQ-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone (CID 1012227) is azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone is O=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone?
The InChIKey is QNXITLDJDFGKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c21-18-7-3-4-8-19(18)24-15-16-9-11-17(12-10-16)20(23)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-15H2.
What are the key properties of azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone?
azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone has a molecular weight of 388.31 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[(2-bromophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 1012227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).