1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H17ClF4N4O2 — CID 137003157

IUPAC1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c(Cl)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C22H17ClF4N4O2/c1-2-16(33)30-6-8-31(9-7-30)21-18-14(28-11-29-21)10-12(20(23)19(18)22(25,26)27)17-13(24)4-3-5-15(17)32/h2-5,10-11,32H,1,6-9H2
InChIKeySXCGRXYUSDEVBG-UHFFFAOYSA-N
MW480.85 g/mol
LogP4.65
Rot. Bonds3

About 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137003157) has the molecular formula C22H17ClF4N4O2 and a molecular weight of 480.85 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137003157
Molecular FormulaC22H17ClF4N4O2
Molecular Weight480.85 g/mol
Exact Mass480.10
IUPAC Name1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c(Cl)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C22H17ClF4N4O2/c1-2-16(33)30-6-8-31(9-7-30)21-18-14(28-11-29-21)10-12(20(23)19(18)22(25,26)27)17-13(24)4-3-5-15(17)32/h2-5,10-11,32H,1,6-9H2
InChIKeySXCGRXYUSDEVBG-UHFFFAOYSA-N
XLogP4.65
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ars-1620
CID 137003167
3-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 146179315
1-{4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
CID 137181409
1-[4-[6-Chloro-7-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950948
1-[4-[6-Chloro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950972
KRAS inhibitor-8
CID 137082313
1-[2-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 137082385
7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one
CID 137147979
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242649
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
KRAS(G12C) inhibitor 1
CID 118019082
(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137003157) is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4F)c(Cl)c(C(F)(F)F)c23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SXCGRXYUSDEVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O2/c1-2-16(33)30-6-8-31(9-7-30)21-18-14(28-11-29-21)10-12(20(23)19(18)22(25,26)27)17-13(24)4-3-5-15(17)32/h2-5,10-11,32H,1,6-9H2.
What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 480.85 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137003157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).