(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C22H24BrFN2O2 — CID 68746517

IUPAC(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)ccc2N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C22H24BrFN2O2/c1-25-10-3-11-26(13-12-25)21-8-6-17(23)14-19(21)22(27)9-5-16-4-7-18(28-2)15-20(16)24/h4-9,14-15H,3,10-13H2,1-2H3/b9-5+
InChIKeyATWBZVCWFQXLSP-WEVVVXLNSA-N
MW447.35 g/mol
LogP4.63
Rot. Bonds5

About (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 68746517) has the molecular formula C22H24BrFN2O2 and a molecular weight of 447.35 g/mol. Its IUPAC name is (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID68746517
Molecular FormulaC22H24BrFN2O2
Molecular Weight447.35 g/mol
Exact Mass446.10
IUPAC Name(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)ccc2N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C22H24BrFN2O2/c1-25-10-3-11-26(13-12-25)21-8-6-17(23)14-19(21)22(27)9-5-16-4-7-18(28-2)15-20(16)24/h4-9,14-15H,3,10-13H2,1-2H3/b9-5+
InChIKeyATWBZVCWFQXLSP-WEVVVXLNSA-N
XLogP4.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
CID 68746656
3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 68742637
1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745002
tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 68745443
1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744086
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68744169
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 10253720
1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68747246
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744400
(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744805
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 11443385
(E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68746678

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 68746517) is (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(Br)ccc2N2CCCN(C)CC2)c(F)c1.
What is the InChIKey of (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ATWBZVCWFQXLSP-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H24BrFN2O2/c1-25-10-3-11-26(13-12-25)21-8-6-17(23)14-19(21)22(27)9-5-16-4-7-18(28-2)15-20(16)24/h4-9,14-15H,3,10-13H2,1-2H3/b9-5+.
What are the key properties of (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 447.35 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68746517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).