azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone

C20H22BrNO2 — CID 54793468

IUPACazepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccc(OCc2ccccc2)c(Br)c1)N1CCCCCC1
InChIInChI=1S/C20H22BrNO2/c21-18-14-17(20(23)22-12-6-1-2-7-13-22)10-11-19(18)24-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyOAJXWALSQMTDCA-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.04
Rot. Bonds4

About azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone

azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone (PubChem CID 54793468) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
PubChem CID54793468
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Nameazepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccc(OCc2ccccc2)c(Br)c1)N1CCCCCC1
InChIInChI=1S/C20H22BrNO2/c21-18-14-17(20(23)22-12-6-1-2-7-13-22)10-11-19(18)24-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyOAJXWALSQMTDCA-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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Related Compounds

(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
(6-bromo-2-methyl-3-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 171369301
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
1-(azetidin-1-yl)-2-(3-bromo-4-phenylmethoxyphenyl)ethanone
CID 155798182
azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 146673295

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone?
The IUPAC name of azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone (CID 54793468) is azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone?
The canonical SMILES for azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone is O=C(c1ccc(OCc2ccccc2)c(Br)c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone?
The InChIKey is OAJXWALSQMTDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c21-18-14-17(20(23)22-12-6-1-2-7-13-22)10-11-19(18)24-15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2.
What are the key properties of azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone?
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)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-(3-bromo-4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 54793468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).