3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

C22H22FN3O4 — CID 46587886

IUPAC3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESCOc1ccc(C2CCCN2C(=O)Cn2cnc3ccc(F)cc3c2=O)c(OC)c1
InChIInChI=1S/C22H22FN3O4/c1-29-15-6-7-16(20(11-15)30-2)19-4-3-9-26(19)21(27)12-25-13-24-18-8-5-14(23)10-17(18)22(25)28/h5-8,10-11,13,19H,3-4,9,12H2,1-2H3
InChIKeyHUGYUUZZBCAAKB-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.92
Rot. Bonds5

About 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (PubChem CID 46587886) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
PubChem CID46587886
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESCOc1ccc(C2CCCN2C(=O)Cn2cnc3ccc(F)cc3c2=O)c(OC)c1
InChIInChI=1S/C22H22FN3O4/c1-29-15-6-7-16(20(11-15)30-2)19-4-3-9-26(19)21(27)12-25-13-24-18-8-5-14(23)10-17(18)22(25)28/h5-8,10-11,13,19H,3-4,9,12H2,1-2H3
InChIKeyHUGYUUZZBCAAKB-UHFFFAOYSA-N
XLogP2.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclobutyl-3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 126768105
3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 52515299
3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 30837391
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 26818280
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 46584174
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
5-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methyl-1H-pyridin-4-one
CID 128963558

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (CID 46587886) is 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is COc1ccc(C2CCCN2C(=O)Cn2cnc3ccc(F)cc3c2=O)c(OC)c1.
What is the InChIKey of 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The InChIKey is HUGYUUZZBCAAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-29-15-6-7-16(20(11-15)30-2)19-4-3-9-26(19)21(27)12-25-13-24-18-8-5-14(23)10-17(18)22(25)28/h5-8,10-11,13,19H,3-4,9,12H2,1-2H3.
What are the key properties of 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one has a molecular weight of 411.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 46587886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).