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

C17H22BrN3O2 — CID 78887013

IUPAC1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
SMILESCN1CCCN(C(=O)C2CCN(c3ccccc3Br)C2=O)CC1
InChIInChI=1S/C17H22BrN3O2/c1-19-8-4-9-20(12-11-19)16(22)13-7-10-21(17(13)23)15-6-3-2-5-14(15)18/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyVBSVLZQNUXCJOZ-UHFFFAOYSA-N
MW380.29 g/mol
LogP1.97
Rot. Bonds2

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

1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one (PubChem CID 78887013) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
PubChem CID78887013
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
SMILESCN1CCCN(C(=O)C2CCN(c3ccccc3Br)C2=O)CC1
InChIInChI=1S/C17H22BrN3O2/c1-19-8-4-9-20(12-11-19)16(22)13-7-10-21(17(13)23)15-6-3-2-5-14(15)18/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyVBSVLZQNUXCJOZ-UHFFFAOYSA-N
XLogP1.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one (CID 78887013) is 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one is CN1CCCN(C(=O)C2CCN(c3ccccc3Br)C2=O)CC1.
What is the InChIKey of 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
The InChIKey is VBSVLZQNUXCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-19-8-4-9-20(12-11-19)16(22)13-7-10-21(17(13)23)15-6-3-2-5-14(15)18/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one?
1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one has a molecular weight of 380.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 78887013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).