N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide

C17H19FN4O4 — CID 166404909

IUPACN-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)CN2CCN(CC)C(=O)C2=O)ccc1F
InChIInChI=1S/C17H19FN4O4/c1-3-14(23)20-13-9-11(5-6-12(13)18)19-15(24)10-22-8-7-21(4-2)16(25)17(22)26/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,19,24)(H,20,23)
InChIKeyFSZQQSRAIYCCMX-UHFFFAOYSA-N
MW362.36 g/mol
LogP0.58
Rot. Bonds6

About N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide

N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide (PubChem CID 166404909) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
PubChem CID166404909
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC NameN-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)CN2CCN(CC)C(=O)C2=O)ccc1F
InChIInChI=1S/C17H19FN4O4/c1-3-14(23)20-13-9-11(5-6-12(13)18)19-15(24)10-22-8-7-21(4-2)16(25)17(22)26/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,19,24)(H,20,23)
InChIKeyFSZQQSRAIYCCMX-UHFFFAOYSA-N
XLogP0.58
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide (CID 166404909) is N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC(=O)CN2CCN(CC)C(=O)C2=O)ccc1F.
What is the InChIKey of N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The InChIKey is FSZQQSRAIYCCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-3-14(23)20-13-9-11(5-6-12(13)18)19-15(24)10-22-8-7-21(4-2)16(25)17(22)26/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,19,24)(H,20,23).
What are the key properties of N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide has a molecular weight of 362.36 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 166404909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).