3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one

C18H23F2N5O4S — CID 126897980

IUPAC3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C18H23F2N5O4S/c19-17(20)12-23-13-21-16-11-14(1-2-15(16)18(23)26)22-3-5-24(6-4-22)30(27,28)25-7-9-29-10-8-25/h1-2,11,13,17H,3-10,12H2
InChIKeyWBNLLCAUQYKKPD-UHFFFAOYSA-N
MW443.48 g/mol
LogP0.36
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one

3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one (PubChem CID 126897980) has the molecular formula C18H23F2N5O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
PubChem CID126897980
Molecular FormulaC18H23F2N5O4S
Molecular Weight443.48 g/mol
Exact Mass443.14
IUPAC Name3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C18H23F2N5O4S/c19-17(20)12-23-13-21-16-11-14(1-2-15(16)18(23)26)22-3-5-24(6-4-22)30(27,28)25-7-9-29-10-8-25/h1-2,11,13,17H,3-10,12H2
InChIKeyWBNLLCAUQYKKPD-UHFFFAOYSA-N
XLogP0.36
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898110
3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
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-(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-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898018
3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
CID 126898039
7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898256
3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898190
3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898139

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one (CID 126897980) is 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one is O=c1c2ccc(N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2ncn1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one?
The InChIKey is WBNLLCAUQYKKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O4S/c19-17(20)12-23-13-21-16-11-14(1-2-15(16)18(23)26)22-3-5-24(6-4-22)30(27,28)25-7-9-29-10-8-25/h1-2,11,13,17H,3-10,12H2.
What are the key properties of 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one?
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one has a molecular weight of 443.48 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one is sourced from PubChem (CID 126897980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).