4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one

C14H19BrN2O2 — CID 84608114

IUPAC4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one
SMILESCC1CCN(c2ccc(Br)cc2)C(CCO)C(=O)N1
InChIInChI=1S/C14H19BrN2O2/c1-10-6-8-17(12-4-2-11(15)3-5-12)13(7-9-18)14(19)16-10/h2-5,10,13,18H,6-9H2,1H3,(H,16,19)
InChIKeyMLGQMFWWJSJBBI-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.91
Rot. Bonds3

About 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one

4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one (PubChem CID 84608114) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one
PubChem CID84608114
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one
SMILESCC1CCN(c2ccc(Br)cc2)C(CCO)C(=O)N1
InChIInChI=1S/C14H19BrN2O2/c1-10-6-8-17(12-4-2-11(15)3-5-12)13(7-9-18)14(19)16-10/h2-5,10,13,18H,6-9H2,1H3,(H,16,19)
InChIKeyMLGQMFWWJSJBBI-UHFFFAOYSA-N
XLogP1.91
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-3-(2-hydroxyethyl)-6,6-dimethylpiperazin-2-one
CID 84607929
2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol
CID 84608271
[1-(4-bromophenyl)azetidin-2-yl]methanol
CID 170627419
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 84608009
2-[1-(4-bromophenyl)piperidin-4-yl]ethanol
CID 117003534
1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one
CID 84608069
4-(4-bromophenyl)-3-methylpiperazine-2,6-dione
CID 82346677
4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one
CID 83981735
1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781685
1-(4-bromophenyl)-3-methoxypyrrolidin-2-one
CID 138567201
4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one
CID 84607947
(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one
CID 122515775

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one (CID 84608114) is 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one is CC1CCN(c2ccc(Br)cc2)C(CCO)C(=O)N1.
What is the InChIKey of 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one?
The InChIKey is MLGQMFWWJSJBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-6-8-17(12-4-2-11(15)3-5-12)13(7-9-18)14(19)16-10/h2-5,10,13,18H,6-9H2,1H3,(H,16,19).
What are the key properties of 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one?
4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 84608114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).