1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one

C24H18ClF2N5O2 — CID 137146409

IUPAC1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3nc3nccnc23)CC1
InChIInChI=1S/C24H18ClF2N5O2/c1-2-17(34)31-8-10-32(11-9-31)23-13-12-14(25)18(19-15(26)4-3-5-16(19)33)20(27)21(13)30-24-22(23)28-6-7-29-24/h2-7,12,33H,1,8-11H2
InChIKeyGLPMKLFMWSKHFA-UHFFFAOYSA-N
MW481.89 g/mol
LogP4.32
Rot. Bonds3

About 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137146409) has the molecular formula C24H18ClF2N5O2 and a molecular weight of 481.89 g/mol. Its IUPAC name is 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137146409
Molecular FormulaC24H18ClF2N5O2
Molecular Weight481.89 g/mol
Exact Mass481.11
IUPAC Name1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3nc3nccnc23)CC1
InChIInChI=1S/C24H18ClF2N5O2/c1-2-17(34)31-8-10-32(11-9-31)23-13-12-14(25)18(19-15(26)4-3-5-16(19)33)20(27)21(13)30-24-22(23)28-6-7-29-24/h2-7,12,33H,1,8-11H2
InChIKeyGLPMKLFMWSKHFA-UHFFFAOYSA-N
XLogP4.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one (CID 137146409) is 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3nc3nccnc23)CC1.
What is the InChIKey of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GLPMKLFMWSKHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5O2/c1-2-17(34)31-8-10-32(11-9-31)23-13-12-14(25)18(19-15(26)4-3-5-16(19)33)20(27)21(13)30-24-22(23)28-6-7-29-24/h2-7,12,33H,1,8-11H2.
What are the key properties of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 481.89 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137146409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).