1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one

C26H22ClF2N3O3 — CID 160605023

IUPAC1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)OCC(=C)C3)CC1
InChIInChI=1S/C26H22ClF2N3O3/c1-3-20(34)31-7-9-32(10-8-31)25-15-12-17(27)21(22-18(28)5-4-6-19(22)33)23(29)24(15)30-26-16(25)11-14(2)13-35-26/h3-6,12,33H,1-2,7-11,13H2
InChIKeyPUHWWJSMUUSWOI-UHFFFAOYSA-N
MW497.93 g/mol
LogP4.86
Rot. Bonds3

About 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 160605023) has the molecular formula C26H22ClF2N3O3 and a molecular weight of 497.93 g/mol. Its IUPAC name is 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID160605023
Molecular FormulaC26H22ClF2N3O3
Molecular Weight497.93 g/mol
Exact Mass497.13
IUPAC Name1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)OCC(=C)C3)CC1
InChIInChI=1S/C26H22ClF2N3O3/c1-3-20(34)31-7-9-32(10-8-31)25-15-12-17(27)21(22-18(28)5-4-6-19(22)33)23(29)24(15)30-26-16(25)11-14(2)13-35-26/h3-6,12,33H,1-2,7-11,13H2
InChIKeyPUHWWJSMUUSWOI-UHFFFAOYSA-N
XLogP4.86
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095009
1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
CID 149070744
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095018
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082257
1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614
4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid
CID 137147977

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 160605023) is 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)OCC(=C)C3)CC1.
What is the InChIKey of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PUHWWJSMUUSWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O3/c1-3-20(34)31-7-9-32(10-8-31)25-15-12-17(27)21(22-18(28)5-4-6-19(22)33)23(29)24(15)30-26-16(25)11-14(2)13-35-26/h3-6,12,33H,1-2,7-11,13H2.
What are the key properties of 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 497.93 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160605023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).