4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one

C15H17BrN2O3 — CID 76976758

IUPAC4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C15H17BrN2O3/c1-21-13-5-4-12(16)9-11(13)3-6-15(20)18-8-2-7-17-14(19)10-18/h3-6,9H,2,7-8,10H2,1H3,(H,17,19)
InChIKeyPCZOAKBFXHQADT-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.82
Rot. Bonds3

About 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one

4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one (PubChem CID 76976758) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
PubChem CID76976758
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C15H17BrN2O3/c1-21-13-5-4-12(16)9-11(13)3-6-15(20)18-8-2-7-17-14(19)10-18/h3-6,9H,2,7-8,10H2,1H3,(H,17,19)
InChIKeyPCZOAKBFXHQADT-UHFFFAOYSA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.82
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

(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
4-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111424
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 44757959
4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 77066399
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392
3-(5-bromo-2-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 73392592
4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976459

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one (CID 76976758) is 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one is COc1ccc(Br)cc1C=CC(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The InChIKey is PCZOAKBFXHQADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-21-13-5-4-12(16)9-11(13)3-6-15(20)18-8-2-7-17-14(19)10-18/h3-6,9H,2,7-8,10H2,1H3,(H,17,19).
What are the key properties of 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one has a molecular weight of 353.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 76976758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).