1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one

C23H23ClF2N4O2 — CID 160780372

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one
SMILESCCC(=O)CCN1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C23H23ClF2N4O2/c1-2-14(31)6-7-29-8-10-30(11-9-29)23-15-12-16(24)19(21(26)22(15)27-13-28-23)20-17(25)4-3-5-18(20)32/h3-5,12-13,32H,2,6-11H2,1H3
InChIKeySRUPHOOUAJFSJZ-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.43
Rot. Bonds6

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one (PubChem CID 160780372) has the molecular formula C23H23ClF2N4O2 and a molecular weight of 460.91 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one
PubChem CID160780372
Molecular FormulaC23H23ClF2N4O2
Molecular Weight460.91 g/mol
Exact Mass460.15
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one
SMILESCCC(=O)CCN1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C23H23ClF2N4O2/c1-2-14(31)6-7-29-8-10-30(11-9-29)23-15-12-16(24)19(21(26)22(15)27-13-28-23)20-17(25)4-3-5-18(20)32/h3-5,12-13,32H,2,6-11H2,1H3
InChIKeySRUPHOOUAJFSJZ-UHFFFAOYSA-N
XLogP4.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one (CID 160780372) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one is CCC(=O)CCN1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one?
The InChIKey is SRUPHOOUAJFSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O2/c1-2-14(31)6-7-29-8-10-30(11-9-29)23-15-12-16(24)19(21(26)22(15)27-13-28-23)20-17(25)4-3-5-18(20)32/h3-5,12-13,32H,2,6-11H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one has a molecular weight of 460.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 160780372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).