1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one

C14H19BrN2O2 — CID 84608108

IUPAC1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one
SMILESCC1CCN(c2ccccc2Br)C(=O)C(CO)N1C
InChIInChI=1S/C14H19BrN2O2/c1-10-7-8-17(12-6-4-3-5-11(12)15)14(19)13(9-18)16(10)2/h3-6,10,13,18H,7-9H2,1-2H3
InChIKeyJPDWLLJRGPTXMX-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.87
Rot. Bonds2

About 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one

1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one (PubChem CID 84608108) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one
PubChem CID84608108
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one
SMILESCC1CCN(c2ccccc2Br)C(=O)C(CO)N1C
InChIInChI=1S/C14H19BrN2O2/c1-10-7-8-17(12-6-4-3-5-11(12)15)14(19)13(9-18)16(10)2/h3-6,10,13,18H,7-9H2,1-2H3
InChIKeyJPDWLLJRGPTXMX-UHFFFAOYSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011660
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368549
2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604848
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120506040
3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009765
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120844
1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78887013
(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120843

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one?
The IUPAC name of 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one (CID 84608108) is 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one is CC1CCN(c2ccccc2Br)C(=O)C(CO)N1C.
What is the InChIKey of 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one?
The InChIKey is JPDWLLJRGPTXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-8-17(12-6-4-3-5-11(12)15)14(19)13(9-18)16(10)2/h3-6,10,13,18H,7-9H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one?
1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one is sourced from PubChem (CID 84608108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).