6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one

C17H20FN3O2S — CID 136905386

IUPAC6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCN(C(=O)[C@@H](C)Sc2nc3ccc(F)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-10-5-7-21(8-6-10)16(23)11(2)24-17-19-14-4-3-12(18)9-13(14)15(22)20-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,22)/t11-/m1/s1
InChIKeyUAJMJNUIQJSUDU-LLVKDONJSA-N
MW349.43 g/mol
LogP2.80
Rot. Bonds3

About 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one

6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one (PubChem CID 136905386) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one
PubChem CID136905386
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCN(C(=O)[C@@H](C)Sc2nc3ccc(F)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-10-5-7-21(8-6-10)16(23)11(2)24-17-19-14-4-3-12(18)9-13(14)15(22)20-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,22)/t11-/m1/s1
InChIKeyUAJMJNUIQJSUDU-LLVKDONJSA-N
XLogP2.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-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 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one (CID 136905386) is 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one is CC1CCN(C(=O)[C@@H](C)Sc2nc3ccc(F)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is UAJMJNUIQJSUDU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-10-5-7-21(8-6-10)16(23)11(2)24-17-19-14-4-3-12(18)9-13(14)15(22)20-17/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,22)/t11-/m1/s1.
What are the key properties of 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one?
6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 349.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 136905386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).