[5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

C13H12FN3O4S — CID 168677047

IUPAC[5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C13H12FN3O4S/c14-22(20,21)6-8-3-12(18)17(5-8)9-1-2-11-10(4-9)13(19)16-7-15-11/h1-2,4,7-8H,3,5-6H2,(H,15,16,19)
InChIKeyBUBRNTNAUFLZOS-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.58
Rot. Bonds3

About [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677047) has the molecular formula C13H12FN3O4S and a molecular weight of 325.32 g/mol. Its IUPAC name is [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677047
Molecular FormulaC13H12FN3O4S
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name[5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C13H12FN3O4S/c14-22(20,21)6-8-3-12(18)17(5-8)9-1-2-11-10(4-9)13(19)16-7-15-11/h1-2,4,7-8H,3,5-6H2,(H,15,16,19)
InChIKeyBUBRNTNAUFLZOS-UHFFFAOYSA-N
XLogP0.58
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677060
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3H-quinazolin-4-one
CID 168660692
5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-sulfonamide
CID 168718778
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[5-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677509
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677612
(5-oxo-1-quinolin-3-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677584
[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676311
[5-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677031

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677047) is [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is BUBRNTNAUFLZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4S/c14-22(20,21)6-8-3-12(18)17(5-8)9-1-2-11-10(4-9)13(19)16-7-15-11/h1-2,4,7-8H,3,5-6H2,(H,15,16,19).
What are the key properties of [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 325.32 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).