ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate

C22H22FN3O5 — CID 70553150

IUPACethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(C(O)C(=O)NC)n(-c3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C22H22FN3O5/c1-5-31-22(30)16-11(2)10-14-17(12(16)3)21(29)26(15-9-7-6-8-13(15)23)19(25-14)18(27)20(28)24-4/h6-10,18,27H,5H2,1-4H3,(H,24,28)
InChIKeyNIJQDXSYWXEMJM-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.10
Rot. Bonds5

About ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate

ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate (PubChem CID 70553150) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
PubChem CID70553150
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Nameethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(C(O)C(=O)NC)n(-c3ccccc3F)c(=O)c2c1C
InChIInChI=1S/C22H22FN3O5/c1-5-31-22(30)16-11(2)10-14-17(12(16)3)21(29)26(15-9-7-6-8-13(15)23)19(25-14)18(27)20(28)24-4/h6-10,18,27H,5H2,1-4H3,(H,24,28)
InChIKeyNIJQDXSYWXEMJM-UHFFFAOYSA-N
XLogP2.10
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate with MolForge

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Related Compounds

ethyl 3-(2-fluorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
CID 12797344
ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate
CID 13312871
ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate
CID 11211215
ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
CID 11453004
ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate
CID 71745870
ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82273376
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
CID 10978168
ethyl 4-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 58374879
ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3285343
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
CID 135371275

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate (CID 70553150) is ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2nc(C(O)C(=O)NC)n(-c3ccccc3F)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
The InChIKey is NIJQDXSYWXEMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-5-31-22(30)16-11(2)10-14-17(12(16)3)21(29)26(15-9-7-6-8-13(15)23)19(25-14)18(27)20(28)24-4/h6-10,18,27H,5H2,1-4H3,(H,24,28).
What are the key properties of ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate is sourced from PubChem (CID 70553150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).