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

C22H21ClF2N4O2 — CID 118328495

IUPAC1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(F)c23)CC1
InChIInChI=1S/C22H21ClF2N4O2/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/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyYZKABCBZAXNQOW-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.30
Rot. Bonds4

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

1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 118328495) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID118328495
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Name1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4OC)c(Cl)c(F)c23)CC1
InChIInChI=1S/C22H21ClF2N4O2/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/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyYZKABCBZAXNQOW-UHFFFAOYSA-N
XLogP4.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 118328495) is 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-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]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is YZKABCBZAXNQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/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/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of 1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 446.89 g/mol, XLogP of 4.30, 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]propan-1-one is sourced from PubChem (CID 118328495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).