1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one

C14H19BrN2O2 — CID 84608075

IUPAC1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one
SMILESCC1CN(c2ccc(Br)cc2)C(=O)C(CO)N(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-16(2)13(9-18)14(19)17(8-10)12-5-3-11(15)4-6-12/h3-6,10,13,18H,7-9H2,1-2H3
InChIKeyLSNLBQWETMMSKZ-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.72
Rot. Bonds2

About 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one

1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one (PubChem CID 84608075) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one
PubChem CID84608075
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one
SMILESCC1CN(c2ccc(Br)cc2)C(=O)C(CO)N(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-16(2)13(9-18)14(19)17(8-10)12-5-3-11(15)4-6-12/h3-6,10,13,18H,7-9H2,1-2H3
InChIKeyLSNLBQWETMMSKZ-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-methylpyrrolidin-2-one
CID 76800077
1-(4-bromophenyl)-3-hydroxyazetidin-2-one
CID 141314029
2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol
CID 84608313
1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one
CID 84608069
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
CID 84607852
(3R)-3-amino-1-(4-bromophenyl)azetidin-2-one
CID 124678513
4-(4-bromophenyl)-2-(hydroxymethyl)morpholin-3-one
CID 117008639
(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one
CID 122515775
[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol
CID 84608312
3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84808181
(7S)-9-(4-bromophenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41183608
1-(4-bromophenyl)-3-methoxypyrrolidin-2-one
CID 138567201

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one (CID 84608075) is 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one is CC1CN(c2ccc(Br)cc2)C(=O)C(CO)N(C)C1.
What is the InChIKey of 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one?
The InChIKey is LSNLBQWETMMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-16(2)13(9-18)14(19)17(8-10)12-5-3-11(15)4-6-12/h3-6,10,13,18H,7-9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one?
1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one is sourced from PubChem (CID 84608075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).