5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one

C18H16Cl2FN3O2 — CID 46829628

IUPAC5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one
SMILESCN(Cc1ccc(F)cc1)Cc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C
InChIInChI=1S/C18H16Cl2FN3O2/c1-23(8-10-3-5-11(21)6-4-10)9-14-22-16-15(18(26)24(14)2)12(19)7-13(20)17(16)25/h3-7,25H,8-9H2,1-2H3
InChIKeyVAYQVFDKVQAJPB-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.72
Rot. Bonds4

About 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one

5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one (PubChem CID 46829628) has the molecular formula C18H16Cl2FN3O2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one
PubChem CID46829628
Molecular FormulaC18H16Cl2FN3O2
Molecular Weight396.25 g/mol
Exact Mass395.06
IUPAC Name5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one
SMILESCN(Cc1ccc(F)cc1)Cc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C
InChIInChI=1S/C18H16Cl2FN3O2/c1-23(8-10-3-5-11(21)6-4-10)9-14-22-16-15(18(26)24(14)2)12(19)7-13(20)17(16)25/h3-7,25H,8-9H2,1-2H3
InChIKeyVAYQVFDKVQAJPB-UHFFFAOYSA-N
XLogP3.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one?
The IUPAC name of 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one (CID 46829628) is 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one.
What is the SMILES notation for 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one?
The canonical SMILES for 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one is CN(Cc1ccc(F)cc1)Cc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C.
What is the InChIKey of 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one?
The InChIKey is VAYQVFDKVQAJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2/c1-23(8-10-3-5-11(21)6-4-10)9-14-22-16-15(18(26)24(14)2)12(19)7-13(20)17(16)25/h3-7,25H,8-9H2,1-2H3.
What are the key properties of 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one?
5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one has a molecular weight of 396.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 46829628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).