8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one

C16H17F2N3O2 — CID 169154796

IUPAC8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(N3CCC(F)(F)C3)nc12
InChIInChI=1S/C16H17F2N3O2/c1-9-6-11(10(2)22)13-12(7-9)14(23)20(3)15(19-13)21-5-4-16(17,18)8-21/h6-7H,4-5,8H2,1-3H3
InChIKeyRPCIIZSXSDFGIU-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.29
Rot. Bonds2

About 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one

8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one (PubChem CID 169154796) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one
PubChem CID169154796
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(N3CCC(F)(F)C3)nc12
InChIInChI=1S/C16H17F2N3O2/c1-9-6-11(10(2)22)13-12(7-9)14(23)20(3)15(19-13)21-5-4-16(17,18)8-21/h6-7H,4-5,8H2,1-3H3
InChIKeyRPCIIZSXSDFGIU-UHFFFAOYSA-N
XLogP2.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one (CID 169154796) is 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one is CC(=O)c1cc(C)cc2c(=O)n(C)c(N3CCC(F)(F)C3)nc12.
What is the InChIKey of 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
The InChIKey is RPCIIZSXSDFGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-9-6-11(10(2)22)13-12(7-9)14(23)20(3)15(19-13)21-5-4-16(17,18)8-21/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one has a molecular weight of 321.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169154796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).