7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline

C25H22ClFN4O — CID 42809161

IUPAC7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline
SMILESCOc1ccc(-c2nc(N3CCN(c4ccccc4F)CC3)c3ccc(Cl)cc3n2)cc1
InChIInChI=1S/C25H22ClFN4O/c1-32-19-9-6-17(7-10-19)24-28-22-16-18(26)8-11-20(22)25(29-24)31-14-12-30(13-15-31)23-5-3-2-4-21(23)27/h2-11,16H,12-15H2,1H3
InChIKeyZINKHLKXPPSKFS-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.42
Rot. Bonds4

About 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline

7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline (PubChem CID 42809161) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline.

Molecular Properties

Compound Name7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline
PubChem CID42809161
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline
SMILESCOc1ccc(-c2nc(N3CCN(c4ccccc4F)CC3)c3ccc(Cl)cc3n2)cc1
InChIInChI=1S/C25H22ClFN4O/c1-32-19-9-6-17(7-10-19)24-28-22-16-18(26)8-11-20(22)25(29-24)31-14-12-30(13-15-31)23-5-3-2-4-21(23)27/h2-11,16H,12-15H2,1H3
InChIKeyZINKHLKXPPSKFS-UHFFFAOYSA-N
XLogP5.42
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline?
The IUPAC name of 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline (CID 42809161) is 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline.
What is the SMILES notation for 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline?
The canonical SMILES for 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline is COc1ccc(-c2nc(N3CCN(c4ccccc4F)CC3)c3ccc(Cl)cc3n2)cc1.
What is the InChIKey of 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline?
The InChIKey is ZINKHLKXPPSKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c1-32-19-9-6-17(7-10-19)24-28-22-16-18(26)8-11-20(22)25(29-24)31-14-12-30(13-15-31)23-5-3-2-4-21(23)27/h2-11,16H,12-15H2,1H3.
What are the key properties of 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline?
7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline has a molecular weight of 448.93 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)quinazoline is sourced from PubChem (CID 42809161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).