2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C20H22FN3O4 — CID 135996762

IUPAC2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)CCOc3ccc(F)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C20H22FN3O4/c1-24(8-9-28-14-6-4-13(21)5-7-14)12-19-22-16-11-18(27-3)17(26-2)10-15(16)20(25)23-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23,25)
InChIKeyLHTMPXFQILYLBW-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.59
Rot. Bonds8

About 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135996762) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135996762
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)CCOc3ccc(F)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C20H22FN3O4/c1-24(8-9-28-14-6-4-13(21)5-7-14)12-19-22-16-11-18(27-3)17(26-2)10-15(16)20(25)23-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23,25)
InChIKeyLHTMPXFQILYLBW-UHFFFAOYSA-N
XLogP2.59
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135996762) is 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN(C)CCOc3ccc(F)cc3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is LHTMPXFQILYLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-24(8-9-28-14-6-4-13(21)5-7-14)12-19-22-16-11-18(27-3)17(26-2)10-15(16)20(25)23-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23,25).
What are the key properties of 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 387.41 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135996762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).