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

C14H15FN2O2 — CID 76976459

IUPAC4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2cccc(F)c2)CCCN1
InChIInChI=1S/C14H15FN2O2/c15-12-4-1-3-11(9-12)5-6-14(19)17-8-2-7-16-13(18)10-17/h1,3-6,9H,2,7-8,10H2,(H,16,18)
InChIKeyWKIHPTRSUKEFQQ-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.19
Rot. Bonds2

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

4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one (PubChem CID 76976459) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
PubChem CID76976459
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2cccc(F)c2)CCCN1
InChIInChI=1S/C14H15FN2O2/c15-12-4-1-3-11(9-12)5-6-14(19)17-8-2-7-16-13(18)10-17/h1,3-6,9H,2,7-8,10H2,(H,16,18)
InChIKeyWKIHPTRSUKEFQQ-UHFFFAOYSA-N
XLogP1.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976791
4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 77066399
4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976789
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
3-fluoro-N-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]benzamide
CID 62895950
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 126772425

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one (CID 76976459) is 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)C=Cc2cccc(F)c2)CCCN1.
What is the InChIKey of 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The InChIKey is WKIHPTRSUKEFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-12-4-1-3-11(9-12)5-6-14(19)17-8-2-7-16-13(18)10-17/h1,3-6,9H,2,7-8,10H2,(H,16,18).
What are the key properties of 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one has a molecular weight of 262.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 76976459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).