1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one

C16H20BrN3O2 — CID 119415517

IUPAC1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CCN(c2cccc(Br)c2)C1=O)N1CCCNCC1
InChIInChI=1S/C16H20BrN3O2/c17-12-3-1-4-13(11-12)20-9-5-14(16(20)22)15(21)19-8-2-6-18-7-10-19/h1,3-4,11,14,18H,2,5-10H2
InChIKeyDAIJHZKJHUBHSN-UHFFFAOYSA-N
MW366.26 g/mol
LogP1.62
Rot. Bonds2

About 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one

1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one (PubChem CID 119415517) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
PubChem CID119415517
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CCN(c2cccc(Br)c2)C1=O)N1CCCNCC1
InChIInChI=1S/C16H20BrN3O2/c17-12-3-1-4-13(11-12)20-9-5-14(16(20)22)15(21)19-8-2-6-18-7-10-19/h1,3-4,11,14,18H,2,5-10H2
InChIKeyDAIJHZKJHUBHSN-UHFFFAOYSA-N
XLogP1.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide
CID 86955159
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 124611408
1-(3,5-dimethylphenyl)-3-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119402342
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 120820102
1-(3-bromophenyl)-N-(2-methylpiperidin-3-yl)-2-oxopyrrolidine-3-carboxamide
CID 120575887
2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
CID 84607566
[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418098
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one (CID 119415517) is 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one is O=C(C1CCN(c2cccc(Br)c2)C1=O)N1CCCNCC1.
What is the InChIKey of 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The InChIKey is DAIJHZKJHUBHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c17-12-3-1-4-13(11-12)20-9-5-14(16(20)22)15(21)19-8-2-6-18-7-10-19/h1,3-4,11,14,18H,2,5-10H2.
What are the key properties of 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one has a molecular weight of 366.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 119415517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).