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

C25H21Cl3FN3O — CID 22648022

IUPAC5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl3FN3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(29)12-22(17)28/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
InChIKeyPRRCDDZRYYHRPC-UHFFFAOYSA-N
MW504.82 g/mol
LogP7.28
Rot. Bonds3

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

5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one (PubChem CID 22648022) has the molecular formula C25H21Cl3FN3O and a molecular weight of 504.82 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one
PubChem CID22648022
Molecular FormulaC25H21Cl3FN3O
Molecular Weight504.82 g/mol
Exact Mass503.07
IUPAC Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl3FN3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(29)12-22(17)28/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
InChIKeyPRRCDDZRYYHRPC-UHFFFAOYSA-N
XLogP7.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 57.28
H-Bond Donors ≤ 52
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-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
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
CID 23532666

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one (CID 22648022) is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
The InChIKey is PRRCDDZRYYHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3FN3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(29)12-22(17)28/h1-5,10-12,14,30H,6-9,13H2,(H,31,33).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one has a molecular weight of 504.82 g/mol, XLogP of 7.28, 3 rotatable bonds, 2 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-piperidin-4-yl-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 22648022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).