(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C24H24ClF2N5O2 — CID 136950952

IUPAC(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClF2N5O2/c1-30(2)8-4-7-19(34)31-9-11-32(12-10-31)24-15-13-16(25)20(22(27)23(15)28-14-29-24)21-17(26)5-3-6-18(21)33/h3-7,13-14,33H,8-12H2,1-2H3/b7-4+
InChIKeyREYPQWDSLONYOF-QPJJXVBHSA-N
MW487.94 g/mol
LogP3.70
Rot. Bonds5

About (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 136950952) has the molecular formula C24H24ClF2N5O2 and a molecular weight of 487.94 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID136950952
Molecular FormulaC24H24ClF2N5O2
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC Name(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H24ClF2N5O2/c1-30(2)8-4-7-19(34)31-9-11-32(12-10-31)24-15-13-16(25)20(22(27)23(15)28-14-29-24)21-17(26)5-3-6-18(21)33/h3-7,13-14,33H,8-12H2,1-2H3/b7-4+
InChIKeyREYPQWDSLONYOF-QPJJXVBHSA-N
XLogP3.70
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 136950952) is (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is REYPQWDSLONYOF-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2/c1-30(2)8-4-7-19(34)31-9-11-32(12-10-31)24-15-13-16(25)20(22(27)23(15)28-14-29-24)21-17(26)5-3-6-18(21)33/h3-7,13-14,33H,8-12H2,1-2H3/b7-4+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 487.94 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 136950952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).