5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one

C26H24Cl3FN4O — CID 23532680

IUPAC5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccc(F)cc3Cl)cc(CCN3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl3FN4O/c27-21-2-1-3-22(28)25(21)34-24-13-16(6-9-33-10-7-31-8-11-33)12-19(20(24)15-32-26(34)35)18-5-4-17(30)14-23(18)29/h1-5,12-14,31H,6-11,15H2,(H,32,35)
InChIKeyRGZUKZOKHXMRJT-UHFFFAOYSA-N
MW533.86 g/mol
LogP6.26
Rot. Bonds5

About 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one

5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one (PubChem CID 23532680) has the molecular formula C26H24Cl3FN4O and a molecular weight of 533.86 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one
PubChem CID23532680
Molecular FormulaC26H24Cl3FN4O
Molecular Weight533.86 g/mol
Exact Mass532.10
IUPAC Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccc(F)cc3Cl)cc(CCN3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl3FN4O/c27-21-2-1-3-22(28)25(21)34-24-13-16(6-9-33-10-7-31-8-11-33)12-19(20(24)15-32-26(34)35)18-5-4-17(30)14-23(18)29/h1-5,12-14,31H,6-11,15H2,(H,32,35)
InChIKeyRGZUKZOKHXMRJT-UHFFFAOYSA-N
XLogP6.26
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one (CID 23532680) is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccc(F)cc3Cl)cc(CCN3CCNCC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is RGZUKZOKHXMRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3FN4O/c27-21-2-1-3-22(28)25(21)34-24-13-16(6-9-33-10-7-31-8-11-33)12-19(20(24)15-32-26(34)35)18-5-4-17(30)14-23(18)29/h1-5,12-14,31H,6-11,15H2,(H,32,35).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one?
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 533.86 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(2-piperazin-1-ylethyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).