[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate

C22H20FN3O4 — CID 42922268

IUPAC[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O4/c1-14(27)25-12-4-7-19(25)22(29)30-13-20-24-18-6-3-2-5-17(18)21(28)26(20)16-10-8-15(23)9-11-16/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3
InChIKeyXLHCYMOHUXKSKY-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.58
Rot. Bonds4

About [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate

[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate (PubChem CID 42922268) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate
PubChem CID42922268
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O4/c1-14(27)25-12-4-7-19(25)22(29)30-13-20-24-18-6-3-2-5-17(18)21(28)26(20)16-10-8-15(23)9-11-16/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3
InChIKeyXLHCYMOHUXKSKY-UHFFFAOYSA-N
XLogP2.58
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1,3,5-trimethylpyrazole-4-carboxylate
CID 18131033
N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]acetamide
CID 110294904
2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
CID 991488
benzyl N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 24807791
1-cyclohexyl-3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]urea
CID 110294926
4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
CID 12626569
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3476527
3-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
CID 18100934
3-[4-(1-acetylpiperidin-4-yl)oxyphenyl]-2-methylquinazolin-4-one;ethane
CID 162117435
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate (CID 42922268) is [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate is CC(=O)N1CCCC1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate?
The InChIKey is XLHCYMOHUXKSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-14(27)25-12-4-7-19(25)22(29)30-13-20-24-18-6-3-2-5-17(18)21(28)26(20)16-10-8-15(23)9-11-16/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate?
[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42922268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).