2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C22H23BrFN3O2 — CID 1022915

IUPAC2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCCN(C(=O)C(=Cc2cccc(F)c2)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C22H23BrFN3O2/c1-26-10-5-11-27(13-12-26)22(29)20(15-16-6-4-7-17(24)14-16)25-21(28)18-8-2-3-9-19(18)23/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,25,28)
InChIKeyQQIYLQUKCGHBCP-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.52
Rot. Bonds4

About 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1022915) has the molecular formula C22H23BrFN3O2 and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1022915
Molecular FormulaC22H23BrFN3O2
Molecular Weight460.35 g/mol
Exact Mass459.10
IUPAC Name2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCCN(C(=O)C(=Cc2cccc(F)c2)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C22H23BrFN3O2/c1-26-10-5-11-27(13-12-26)22(29)20(15-16-6-4-7-17(24)14-16)25-21(28)18-8-2-3-9-19(18)23/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,25,28)
InChIKeyQQIYLQUKCGHBCP-UHFFFAOYSA-N
XLogP3.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
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CID 126477398
N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
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2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2245671
N-[1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-2-fluorobenzamide
CID 1042800
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46861054
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292082
2-chloro-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337304
N-[1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355117
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337316
N-[1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1354733

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 1022915) is 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide is CN1CCCN(C(=O)C(=Cc2cccc(F)c2)NC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QQIYLQUKCGHBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O2/c1-26-10-5-11-27(13-12-26)22(29)20(15-16-6-4-7-17(24)14-16)25-21(28)18-8-2-3-9-19(18)23/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,25,28).
What are the key properties of 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 460.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1022915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).