3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

C17H21FN4O2 — CID 96512897

IUPAC3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESC[C@@H]1CN(C(=O)Cn2cnc3ccc(F)cc3c2=O)C[C@H]1N(C)C
InChIInChI=1S/C17H21FN4O2/c1-11-7-21(8-15(11)20(2)3)16(23)9-22-10-19-14-5-4-12(18)6-13(14)17(22)24/h4-6,10-11,15H,7-9H2,1-3H3/t11-,15-/m1/s1
InChIKeyBAFZGFPGBXZXPZ-IAQYHMDHSA-N
MW332.38 g/mol
LogP0.94
Rot. Bonds3

About 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (PubChem CID 96512897) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
PubChem CID96512897
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESC[C@@H]1CN(C(=O)Cn2cnc3ccc(F)cc3c2=O)C[C@H]1N(C)C
InChIInChI=1S/C17H21FN4O2/c1-11-7-21(8-15(11)20(2)3)16(23)9-22-10-19-14-5-4-12(18)6-13(14)17(22)24/h4-6,10-11,15H,7-9H2,1-3H3/t11-,15-/m1/s1
InChIKeyBAFZGFPGBXZXPZ-IAQYHMDHSA-N
XLogP0.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (CID 96512897) is 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is C[C@@H]1CN(C(=O)Cn2cnc3ccc(F)cc3c2=O)C[C@H]1N(C)C.
What is the InChIKey of 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The InChIKey is BAFZGFPGBXZXPZ-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11-7-21(8-15(11)20(2)3)16(23)9-22-10-19-14-5-4-12(18)6-13(14)17(22)24/h4-6,10-11,15H,7-9H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one has a molecular weight of 332.38 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 96512897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).