1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

C22H22ClFN4O2 — CID 167290612

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)cccc4O)c(Cl)cc23)CC1
InChIInChI=1S/C22H22ClFN4O2/c1-3-17(30)27-7-9-28(10-8-27)22-14-11-15(23)19(20(24)21(14)25-12-26-22)18-13(2)5-4-6-16(18)29/h4-6,11-12,29H,3,7-10H2,1-2H3
InChIKeyHZZBKOBGNAIRPZ-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.16
Rot. Bonds3

About 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 167290612) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID167290612
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)cccc4O)c(Cl)cc23)CC1
InChIInChI=1S/C22H22ClFN4O2/c1-3-17(30)27-7-9-28(10-8-27)22-14-11-15(23)19(20(24)21(14)25-12-26-22)18-13(2)5-4-6-16(18)29/h4-6,11-12,29H,3,7-10H2,1-2H3
InChIKeyHZZBKOBGNAIRPZ-UHFFFAOYSA-N
XLogP4.16
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 167290612) is 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)cccc4O)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is HZZBKOBGNAIRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-3-17(30)27-7-9-28(10-8-27)22-14-11-15(23)19(20(24)21(14)25-12-26-22)18-13(2)5-4-6-16(18)29/h4-6,11-12,29H,3,7-10H2,1-2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 428.90 g/mol, XLogP of 4.16, 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-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 167290612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).