1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

C19H20FN3O2 — CID 172887326

IUPAC1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc3cccc(F)c3n2)C(CC)C1
InChIInChI=1S/C19H20FN3O2/c1-3-14-12-22(17(24)4-2)10-11-23(14)19(25)16-9-8-13-6-5-7-15(20)18(13)21-16/h4-9,14H,2-3,10-12H2,1H3
InChIKeyUAVMGTXLJQUMHQ-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.62
Rot. Bonds3

About 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 172887326) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID172887326
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc3cccc(F)c3n2)C(CC)C1
InChIInChI=1S/C19H20FN3O2/c1-3-14-12-22(17(24)4-2)10-11-23(14)19(25)16-9-8-13-6-5-7-15(20)18(13)21-16/h4-9,14H,2-3,10-12H2,1H3
InChIKeyUAVMGTXLJQUMHQ-UHFFFAOYSA-N
XLogP2.62
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 172887326) is 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2ccc3cccc(F)c3n2)C(CC)C1.
What is the InChIKey of 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UAVMGTXLJQUMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-3-14-12-22(17(24)4-2)10-11-23(14)19(25)16-9-8-13-6-5-7-15(20)18(13)21-16/h4-9,14H,2-3,10-12H2,1H3.
What are the key properties of 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 341.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172887326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).