1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

C24H21FN4O2 — CID 89052513

IUPAC1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H21FN4O2/c1-2-22(30)27-11-13-28(14-12-27)23-19-5-3-4-6-21(19)29(24(31)20(23)15-26)16-17-7-9-18(25)10-8-17/h2-10H,1,11-14,16H2
InChIKeyUXAPESJTKFLNAV-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.90
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (PubChem CID 89052513) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
PubChem CID89052513
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C24H21FN4O2/c1-2-22(30)27-11-13-28(14-12-27)23-19-5-3-4-6-21(19)29(24(31)20(23)15-26)16-17-7-9-18(25)10-8-17/h2-10H,1,11-14,16H2
InChIKeyUXAPESJTKFLNAV-UHFFFAOYSA-N
XLogP2.90
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (CID 89052513) is 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
The InChIKey is UXAPESJTKFLNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-2-22(30)27-11-13-28(14-12-27)23-19-5-3-4-6-21(19)29(24(31)20(23)15-26)16-17-7-9-18(25)10-8-17/h2-10H,1,11-14,16H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile has a molecular weight of 416.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 89052513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).