(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one

C24H24FN3O2 — CID 108764414

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C24H24FN3O2/c1-17-16-22(26-24-20(17)4-3-5-21(24)30-2)27-12-14-28(15-13-27)23(29)11-8-18-6-9-19(25)10-7-18/h3-11,16H,12-15H2,1-2H3/b11-8+
InChIKeyOSBLETURLOOHPY-DHZHZOJOSA-N
MW405.47 g/mol
LogP4.05
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108764414) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108764414
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C24H24FN3O2/c1-17-16-22(26-24-20(17)4-3-5-21(24)30-2)27-12-14-28(15-13-27)23(29)11-8-18-6-9-19(25)10-7-18/h3-11,16H,12-15H2,1-2H3/b11-8+
InChIKeyOSBLETURLOOHPY-DHZHZOJOSA-N
XLogP4.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate
CID 108764421
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108764413
[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108754779
2-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-4-methylquinoline
CID 1365048
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 108754780
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108810475
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108741817

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 108764414) is (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one is COc1cccc2c(C)cc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc12.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OSBLETURLOOHPY-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-17-16-22(26-24-20(17)4-3-5-21(24)30-2)27-12-14-28(15-13-27)23(29)11-8-18-6-9-19(25)10-7-18/h3-11,16H,12-15H2,1-2H3/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 405.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108764414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).