4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one

C14H16N2O3 — CID 77066399

IUPAC4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2ccc(O)cc2)CCCN1
InChIInChI=1S/C14H16N2O3/c17-12-5-2-11(3-6-12)4-7-14(19)16-9-1-8-15-13(18)10-16/h2-7,17H,1,8-10H2,(H,15,18)
InChIKeyDWTPVYIIOUCLSS-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.75
Rot. Bonds2

About 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one

4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one (PubChem CID 77066399) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
PubChem CID77066399
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2ccc(O)cc2)CCCN1
InChIInChI=1S/C14H16N2O3/c17-12-5-2-11(3-6-12)4-7-14(19)16-9-1-8-15-13(18)10-16/h2-7,17H,1,8-10H2,(H,15,18)
InChIKeyDWTPVYIIOUCLSS-UHFFFAOYSA-N
XLogP0.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976789
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976791
(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one
CID 162864267
4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976459
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976758
4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-2-one
CID 74607633
3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77066548
5-(4-hydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 86001004
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;pyrrolidin-2-one
CID 161345511
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one (CID 77066399) is 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)C=Cc2ccc(O)cc2)CCCN1.
What is the InChIKey of 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The InChIKey is DWTPVYIIOUCLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-12-5-2-11(3-6-12)4-7-14(19)16-9-1-8-15-13(18)10-16/h2-7,17H,1,8-10H2,(H,15,18).
What are the key properties of 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one?
4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one has a molecular weight of 260.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 77066399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).