7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one

C28H28FN3O3 — CID 175201729

IUPAC7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one
SMILESCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)C=Cc2ccc(C)cc2)cn3C2CC2)CC1
InChIInChI=1S/C28H28FN3O3/c1-18-3-5-20(6-4-18)7-10-27(34)23-17-32(21-8-9-21)25-16-26(24(29)15-22(25)28(23)35)31-13-11-30(12-14-31)19(2)33/h3-7,10,15-17,21H,8-9,11-14H2,1-2H3
InChIKeyWSPVQRANXFTTDE-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.35
Rot. Bonds5

About 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one

7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one (PubChem CID 175201729) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one.

Molecular Properties

Compound Name7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one
PubChem CID175201729
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one
SMILESCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)C=Cc2ccc(C)cc2)cn3C2CC2)CC1
InChIInChI=1S/C28H28FN3O3/c1-18-3-5-20(6-4-18)7-10-27(34)23-17-32(21-8-9-21)25-16-26(24(29)15-22(25)28(23)35)31-13-11-30(12-14-31)19(2)33/h3-7,10,15-17,21H,8-9,11-14H2,1-2H3
InChIKeyWSPVQRANXFTTDE-UHFFFAOYSA-N
XLogP4.35
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.35
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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Related Compounds

7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(3-pyridin-3-ylprop-2-enoyl)quinolin-4-one
CID 175202206
1-cyclopropyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175129641
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one
CID 175030306
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
CID 175127626
cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 7762016
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(imidazole-1-carbonyl)quinolin-4-one
CID 175207846
2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enedioic acid
CID 54159411
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one?
The IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one (CID 175201729) is 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one.
What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one?
The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one is CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)C=Cc2ccc(C)cc2)cn3C2CC2)CC1.
What is the InChIKey of 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one?
The InChIKey is WSPVQRANXFTTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-18-3-5-20(6-4-18)7-10-27(34)23-17-32(21-8-9-21)25-16-26(24(29)15-22(25)28(23)35)31-13-11-30(12-14-31)19(2)33/h3-7,10,15-17,21H,8-9,11-14H2,1-2H3.
What are the key properties of 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one?
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one has a molecular weight of 473.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one is sourced from PubChem (CID 175201729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).