3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one

C17H18F2N6O2 — CID 126898110

IUPAC3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(Cc4cnon4)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C17H18F2N6O2/c18-16(19)10-25-11-20-15-7-13(1-2-14(15)17(25)26)24-5-3-23(4-6-24)9-12-8-21-27-22-12/h1-2,7-8,11,16H,3-6,9-10H2
InChIKeyKKAFSZZORUEUSY-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.37
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898110) has the molecular formula C17H18F2N6O2 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898110
Molecular FormulaC17H18F2N6O2
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Name3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(Cc4cnon4)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C17H18F2N6O2/c18-16(19)10-25-11-20-15-7-13(1-2-14(15)17(25)26)24-5-3-23(4-6-24)9-12-8-21-27-22-12/h1-2,7-8,11,16H,3-6,9-10H2
InChIKeyKKAFSZZORUEUSY-UHFFFAOYSA-N
XLogP1.37
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one with MolForge

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Related Compounds

3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898018
3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898139
3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
3-(2,2-difluoroethyl)-7-[4-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898131
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898061
3-(2,2-difluoroethyl)-7-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]quinazolin-4-one
CID 126897925
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126897983
3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898251
3-(cyclopropylmethyl)-7-[4-[(1-methyl-6-oxopyridazin-3-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126897780

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one (CID 126898110) is 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one is O=c1c2ccc(N3CCN(Cc4cnon4)CC3)cc2ncn1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is KKAFSZZORUEUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2/c18-16(19)10-25-11-20-15-7-13(1-2-14(15)17(25)26)24-5-3-23(4-6-24)9-12-8-21-27-22-12/h1-2,7-8,11,16H,3-6,9-10H2.
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 376.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).