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

C21H22FN3O5 — CID 135820895

IUPACN-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)COc1cccc(F)c1
InChIInChI=1S/C21H22FN3O5/c1-4-25(20(26)12-30-14-7-5-6-13(22)8-14)11-19-23-16-10-18(29-3)17(28-2)9-15(16)21(27)24-19/h5-10H,4,11-12H2,1-3H3,(H,23,24,27)
InChIKeyDRRCVGLHFBVXJE-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.51
Rot. Bonds8

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

N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide (PubChem CID 135820895) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide
PubChem CID135820895
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)COc1cccc(F)c1
InChIInChI=1S/C21H22FN3O5/c1-4-25(20(26)12-30-14-7-5-6-13(22)8-14)11-19-23-16-10-18(29-3)17(28-2)9-15(16)21(27)24-19/h5-10H,4,11-12H2,1-3H3,(H,23,24,27)
InChIKeyDRRCVGLHFBVXJE-UHFFFAOYSA-N
XLogP2.51
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide?
The IUPAC name of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide (CID 135820895) is N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide?
The canonical SMILES for N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide is CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)COc1cccc(F)c1.
What is the InChIKey of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide?
The InChIKey is DRRCVGLHFBVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-4-25(20(26)12-30-14-7-5-6-13(22)8-14)11-19-23-16-10-18(29-3)17(28-2)9-15(16)21(27)24-19/h5-10H,4,11-12H2,1-3H3,(H,23,24,27).
What are the key properties of N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide?
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide has a molecular weight of 415.42 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-fluorophenoxy)acetamide is sourced from PubChem (CID 135820895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).