2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one

C13H13ClFN3O — CID 117264662

IUPAC2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cccc(F)c2nc(Cl)n1CC1CCNC1
InChIInChI=1S/C13H13ClFN3O/c14-13-17-11-9(2-1-3-10(11)15)12(19)18(13)7-8-4-5-16-6-8/h1-3,8,16H,4-7H2
InChIKeyLJUCQABIOIEQNG-UHFFFAOYSA-N
MW281.72 g/mol
LogP1.80
Rot. Bonds2

About 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one

2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one (PubChem CID 117264662) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one
PubChem CID117264662
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cccc(F)c2nc(Cl)n1CC1CCNC1
InChIInChI=1S/C13H13ClFN3O/c14-13-17-11-9(2-1-3-10(11)15)12(19)18(13)7-8-4-5-16-6-8/h1-3,8,16H,4-7H2
InChIKeyLJUCQABIOIEQNG-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,8-dichloro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one
CID 117264663
7-fluoro-3-methyl-2-(pyrrolidin-3-ylmethyl)indazole
CID 84796113
2-chloro-8-fluoro-3-(2-hydroxypropyl)quinazolin-4-one
CID 117264526
2,8-dichloro-3-(piperidin-2-ylmethyl)quinazolin-4-one
CID 117264638
2-chloro-7-hydroxy-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 117264327
3-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 84783122
8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794257
4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84628386
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794175
4-(2-fluorophenyl)-1-(pyrrolidin-3-ylmethyl)imidazolidin-2-one
CID 116979116
5-hydroxy-3-(pyrrolidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262188
8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 58155605

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one (CID 117264662) is 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one is O=c1c2cccc(F)c2nc(Cl)n1CC1CCNC1.
What is the InChIKey of 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one?
The InChIKey is LJUCQABIOIEQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c14-13-17-11-9(2-1-3-10(11)15)12(19)18(13)7-8-4-5-16-6-8/h1-3,8,16H,4-7H2.
What are the key properties of 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one?
2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one has a molecular weight of 281.72 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 117264662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).