(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium

C21H25FN3O4+ — CID 135808537

IUPAC(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium
SMILESCC[NH+](CCOc1ccc(F)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C21H24FN3O4/c1-4-25(9-10-29-15-7-5-14(22)6-8-15)13-20-23-17-12-19(28-3)18(27-2)11-16(17)21(26)24-20/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,24,26)/p+1
InChIKeyJGFZFYWHTNHYLM-UHFFFAOYSA-O
MW402.45 g/mol
LogP1.56
Rot. Bonds9

About (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium

(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium (PubChem CID 135808537) has the molecular formula C21H25FN3O4+ and a molecular weight of 402.45 g/mol. Its IUPAC name is (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium.

Molecular Properties

Compound Name(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium
PubChem CID135808537
Molecular FormulaC21H25FN3O4+
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium
SMILESCC[NH+](CCOc1ccc(F)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C21H24FN3O4/c1-4-25(9-10-29-15-7-5-14(22)6-8-15)13-20-23-17-12-19(28-3)18(27-2)11-16(17)21(26)24-20/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,24,26)/p+1
InChIKeyJGFZFYWHTNHYLM-UHFFFAOYSA-O
XLogP1.56
TPSA77.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium?
The IUPAC name of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium (CID 135808537) is (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium.
What is the SMILES notation for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium?
The canonical SMILES for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium is CC[NH+](CCOc1ccc(F)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium?
The InChIKey is JGFZFYWHTNHYLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3O4/c1-4-25(9-10-29-15-7-5-14(22)6-8-15)13-20-23-17-12-19(28-3)18(27-2)11-16(17)21(26)24-20/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,24,26)/p+1.
What are the key properties of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium?
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium has a molecular weight of 402.45 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-fluorophenoxy)ethyl]azanium is sourced from PubChem (CID 135808537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).