1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H16ClF3N4O2 — CID 136950954

IUPAC1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cc(F)cc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H16ClF3N4O2/c1-2-16(31)28-3-5-29(6-4-28)21-12-9-13(22)17(19(25)20(12)26-10-27-21)18-14(24)7-11(23)8-15(18)30/h2,7-10,30H,1,3-6H2
InChIKeyWLYKVGLBKXCFME-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.91
Rot. Bonds3

About 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 136950954) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID136950954
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cc(F)cc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H16ClF3N4O2/c1-2-16(31)28-3-5-29(6-4-28)21-12-9-13(22)17(19(25)20(12)26-10-27-21)18-14(24)7-11(23)8-15(18)30/h2,7-10,30H,1,3-6H2
InChIKeyWLYKVGLBKXCFME-UHFFFAOYSA-N
XLogP3.91
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.91
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

CID 137003167
CID 137003167
CID 138678754
CID 138678754
CID 146250992
CID 146250992
CID 138678756
CID 138678756
CID 138678770
CID 138678770
CID 146179315
CID 146179315
CID 146250884
CID 146250884
CID 146461338
CID 146461338
CID 168297887
CID 168297887
CID 137181409
CID 137181409
CID 136950948
CID 136950948
CID 136950972
CID 136950972

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 136950954) is 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cc(F)cc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WLYKVGLBKXCFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-2-16(31)28-3-5-29(6-4-28)21-12-9-13(22)17(19(25)20(12)26-10-27-21)18-14(24)7-11(23)8-15(18)30/h2,7-10,30H,1,3-6H2.
What are the key properties of 1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 448.83 g/mol, XLogP of 3.91, 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-(2,4-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 136950954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).