(E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C16H18BrFN2O2 — CID 30282098

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCCCN1CCCC1=O
InChIInChI=1S/C16H18BrFN2O2/c17-13-5-6-14(18)12(11-13)4-7-15(21)19-8-2-10-20-9-1-3-16(20)22/h4-7,11H,1-3,8-10H2,(H,19,21)/b7-4+
InChIKeyOKLXCTRHEPBGBP-QPJJXVBHSA-N
MW369.23 g/mol
LogP2.73
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 30282098) has the molecular formula C16H18BrFN2O2 and a molecular weight of 369.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID30282098
Molecular FormulaC16H18BrFN2O2
Molecular Weight369.23 g/mol
Exact Mass368.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCCCN1CCCC1=O
InChIInChI=1S/C16H18BrFN2O2/c17-13-5-6-14(18)12(11-13)4-7-15(21)19-8-2-10-20-9-1-3-16(20)22/h4-7,11H,1-3,8-10H2,(H,19,21)/b7-4+
InChIKeyOKLXCTRHEPBGBP-QPJJXVBHSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2402930
1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2547210
3-Bromo-N-[3-(1-pyrrolidinyl)propyl]benzamide
CID 60668607
7-[(3E)-3-[(3-bromophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]-N-hydroxyheptanamide
CID 169092090
N-(3-bromobenzyl)-N'-[2-(pyrrolidin-1-yl)ethyl]butanediamide
CID 3886660
1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109677
1-[(3-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109687
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 53520033
N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 56783744
1-[3-[1-(5-Bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one
CID 71916310
N-benzyl-1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109643
1-[(3-Bromophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46705217

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 30282098) is (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is OKLXCTRHEPBGBP-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H18BrFN2O2/c17-13-5-6-14(18)12(11-13)4-7-15(21)19-8-2-10-20-9-1-3-16(20)22/h4-7,11H,1-3,8-10H2,(H,19,21)/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 369.23 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 30282098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).