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

C25H22Cl3N3O — CID 23532793

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C25H22Cl3N3O/c26-20-5-2-1-4-17(20)18-12-16(15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)
InChIKeyOYFILJIGXDGSAR-UHFFFAOYSA-N
MW486.83 g/mol
LogP7.14
Rot. Bonds3

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

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one (PubChem CID 23532793) has the molecular formula C25H22Cl3N3O and a molecular weight of 486.83 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one
PubChem CID23532793
Molecular FormulaC25H22Cl3N3O
Molecular Weight486.83 g/mol
Exact Mass485.08
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C25H22Cl3N3O/c26-20-5-2-1-4-17(20)18-12-16(15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)
InChIKeyOYFILJIGXDGSAR-UHFFFAOYSA-N
XLogP7.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one (CID 23532793) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
The InChIKey is OYFILJIGXDGSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N3O/c26-20-5-2-1-4-17(20)18-12-16(15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one has a molecular weight of 486.83 g/mol, XLogP of 7.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-piperidin-4-yl-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).