(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone

C20H22BrNO2 — CID 99883377

IUPAC(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H22BrNO2/c1-24-19-11-7-15(8-12-19)17-4-2-3-13-22(14-17)20(23)16-5-9-18(21)10-6-16/h5-12,17H,2-4,13-14H2,1H3/t17-/m0/s1
InChIKeyJOMOYCNFCKSGQJ-KRWDZBQOSA-N
MW388.31 g/mol
LogP4.87
Rot. Bonds3

About (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone

(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 99883377) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID99883377
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H22BrNO2/c1-24-19-11-7-15(8-12-19)17-4-2-3-13-22(14-17)20(23)16-5-9-18(21)10-6-16/h5-12,17H,2-4,13-14H2,1H3/t17-/m0/s1
InChIKeyJOMOYCNFCKSGQJ-KRWDZBQOSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168601
[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3975771
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
CID 121147168
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone (CID 99883377) is (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc([C@H]2CCCCN(C(=O)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is JOMOYCNFCKSGQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-24-19-11-7-15(8-12-19)17-4-2-3-13-22(14-17)20(23)16-5-9-18(21)10-6-16/h5-12,17H,2-4,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone?
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 388.31 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 99883377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).