1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

C15H20BrNO2 — CID 55140173

IUPAC1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC1CN(CCC(=O)c2ccc(Br)cc2)CCCO1
InChIInChI=1S/C15H20BrNO2/c1-12-11-17(8-2-10-19-12)9-7-15(18)13-3-5-14(16)6-4-13/h3-6,12H,2,7-11H2,1H3
InChIKeySQUQJUGPZRJWAD-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 55140173) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID55140173
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC1CN(CCC(=O)c2ccc(Br)cc2)CCCO1
InChIInChI=1S/C15H20BrNO2/c1-12-11-17(8-2-10-19-12)9-7-15(18)13-3-5-14(16)6-4-13/h3-6,12H,2,7-11H2,1H3
InChIKeySQUQJUGPZRJWAD-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 62972993
1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 92858348
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
1-(4-bromophenyl)-3-[2-(4-bromophenyl)morpholin-4-yl]propan-1-one
CID 10766089
1-(4-bromophenyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107228840
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
CID 79919095
1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
CID 63610961
3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one
CID 55153707
4-(9-bromononyl)-2-methyl-1,4-oxazepane
CID 105343753
3-(2-methyl-1,4-oxazepan-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 91841240
1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62612808

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (CID 55140173) is 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is CC1CN(CCC(=O)c2ccc(Br)cc2)CCCO1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is SQUQJUGPZRJWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-12-11-17(8-2-10-19-12)9-7-15(18)13-3-5-14(16)6-4-13/h3-6,12H,2,7-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 326.23 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 55140173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).