8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one

C12H12FN3O — CID 136617678

IUPAC8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCCC2)nc2c(F)cccc12
InChIInChI=1S/C12H12FN3O/c13-9-5-3-4-8-10(9)14-12(15-11(8)17)16-6-1-2-7-16/h3-5H,1-2,6-7H2,(H,14,15,17)
InChIKeySHAXHUKMUCISMP-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.66
Rot. Bonds1

About 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one

8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one (PubChem CID 136617678) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
PubChem CID136617678
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCCC2)nc2c(F)cccc12
InChIInChI=1S/C12H12FN3O/c13-9-5-3-4-8-10(9)14-12(15-11(8)17)16-6-1-2-7-16/h3-5H,1-2,6-7H2,(H,14,15,17)
InChIKeySHAXHUKMUCISMP-UHFFFAOYSA-N
XLogP1.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
The IUPAC name of 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one (CID 136617678) is 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
The canonical SMILES for 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one is O=c1[nH]c(N2CCCC2)nc2c(F)cccc12.
What is the InChIKey of 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
The InChIKey is SHAXHUKMUCISMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-9-5-3-4-8-10(9)14-12(15-11(8)17)16-6-1-2-7-16/h3-5H,1-2,6-7H2,(H,14,15,17).
What are the key properties of 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one?
8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one has a molecular weight of 233.25 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 136617678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).