3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one

C27H27ClFN3O3 — CID 175450363

IUPAC3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)C=Cc3ccc(Cl)cc3)cn(C3CC3)c12
InChIInChI=1S/C27H27ClFN3O3/c1-16-14-31(12-11-30-16)25-22(29)13-20-24(27(25)35-2)32(19-8-9-19)15-21(26(20)34)23(33)10-5-17-3-6-18(28)7-4-17/h3-7,10,13,15-16,19,30H,8-9,11-12,14H2,1-2H3
InChIKeyYRTJJSIDMRLUKV-UHFFFAOYSA-N
MW495.98 g/mol
LogP4.83
Rot. Bonds6

About 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one

3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 175450363) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
PubChem CID175450363
Molecular FormulaC27H27ClFN3O3
Molecular Weight495.98 g/mol
Exact Mass495.17
IUPAC Name3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
SMILESCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)C=Cc3ccc(Cl)cc3)cn(C3CC3)c12
InChIInChI=1S/C27H27ClFN3O3/c1-16-14-31(12-11-30-16)25-22(29)13-20-24(27(25)35-2)32(19-8-9-19)15-21(26(20)34)23(33)10-5-17-3-6-18(28)7-4-17/h3-7,10,13,15-16,19,30H,8-9,11-12,14H2,1-2H3
InChIKeyYRTJJSIDMRLUKV-UHFFFAOYSA-N
XLogP4.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175132720
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
CID 175168735
formyloxymethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 144698365
S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
CID 89381313
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53232608
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;5-fluoroquinoline
CID 68657498
[4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid
CID 143406793
7-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175126815
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one (CID 175450363) is 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)C=Cc3ccc(Cl)cc3)cn(C3CC3)c12.
What is the InChIKey of 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is YRTJJSIDMRLUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-16-14-31(12-11-30-16)25-22(29)13-20-24(27(25)35-2)32(19-8-9-19)15-21(26(20)34)23(33)10-5-17-3-6-18(28)7-4-17/h3-7,10,13,15-16,19,30H,8-9,11-12,14H2,1-2H3.
What are the key properties of 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one?
3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 495.98 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)prop-2-enoyl]-1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 175450363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).