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

C26H23Cl3FN3O — CID 23532666

IUPAC5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one
SMILESCN1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C26H23Cl3FN3O/c1-32-9-7-15(8-10-32)16-11-19(18-6-5-17(30)13-23(18)29)20-14-31-26(34)33(24(20)12-16)25-21(27)3-2-4-22(25)28/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,34)
InChIKeyLILWDAALVDRYDY-UHFFFAOYSA-N
MW518.85 g/mol
LogP7.62
Rot. Bonds3

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

5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one (PubChem CID 23532666) has the molecular formula C26H23Cl3FN3O and a molecular weight of 518.85 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one
PubChem CID23532666
Molecular FormulaC26H23Cl3FN3O
Molecular Weight518.85 g/mol
Exact Mass517.09
IUPAC Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one
SMILESCN1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C26H23Cl3FN3O/c1-32-9-7-15(8-10-32)16-11-19(18-6-5-17(30)13-23(18)29)20-14-31-26(34)33(24(20)12-16)25-21(27)3-2-4-22(25)28/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,34)
InChIKeyLILWDAALVDRYDY-UHFFFAOYSA-N
XLogP7.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One
CID 447725
1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinazolin-2-one
CID 23532567
5-(2-Chloro-4-Fluorophenyl)-1-(2,6-Dichlorophenyl)-7-[1-(1-Methylethyl)piperidin-4-Yl]-3,4-Dihydroquinazolin-2(1h)-One
CID 23532664
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One
CID 4630909
1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-[1-(propan-2-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 23647628
7-Amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,2,3,4-tetrahydroquinazolin-2-one
CID 22647927
7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2(1H)-one
CID 9829283
5-(2-Chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one
CID 22647955
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
CID 22648022
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylamino)-3,4-dihydroquinazolin-2(1H)-one
CID 22648190
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-ylamino)-3,4-dihydroquinazolin-2(1H)-one
CID 23532568
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-ethylpiperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
CID 23532663

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one (CID 23532666) is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one is CN1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one?
The InChIKey is LILWDAALVDRYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3FN3O/c1-32-9-7-15(8-10-32)16-11-19(18-6-5-17(30)13-23(18)29)20-14-31-26(34)33(24(20)12-16)25-21(27)3-2-4-22(25)28/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,34).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one?
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one has a molecular weight of 518.85 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).