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

C22H19ClF2N4O2 — CID 118019193

IUPAC1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(F)c23)CC1
InChIInChI=1S/C22H19ClF2N4O2/c1-3-17(30)28-7-9-29(10-8-28)22-19-15(26-12-27-22)11-13(20(23)21(19)25)18-14(24)5-4-6-16(18)31-2/h3-6,11-12H,1,7-10H2,2H3
InChIKeyISUJUPQLIOTCNZ-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.07
Rot. Bonds4

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

1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019193) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019193
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC Name1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(F)c23)CC1
InChIInChI=1S/C22H19ClF2N4O2/c1-3-17(30)28-7-9-29(10-8-28)22-19-15(26-12-27-22)11-13(20(23)21(19)25)18-14(24)5-4-6-16(18)31-2/h3-6,11-12H,1,7-10H2,2H3
InChIKeyISUJUPQLIOTCNZ-UHFFFAOYSA-N
XLogP4.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019193) is 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(F)c23)CC1.
What is the InChIKey of 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ISUJUPQLIOTCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c1-3-17(30)28-7-9-29(10-8-28)22-19-15(26-12-27-22)11-13(20(23)21(19)25)18-14(24)5-4-6-16(18)31-2/h3-6,11-12H,1,7-10H2,2H3.
What are the key properties of 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 444.87 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).