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

C18H21F2N5O2 — CID 126898190

IUPAC3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
SMILESO=C1NCCC1N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C18H21F2N5O2/c19-16(20)10-25-11-22-14-9-12(1-2-13(14)18(25)27)23-5-7-24(8-6-23)15-3-4-21-17(15)26/h1-2,9,11,15-16H,3-8,10H2,(H,21,26)
InChIKeyLVUUAXXAUGOZDV-UHFFFAOYSA-N
MW377.40 g/mol
LogP0.67
Rot. Bonds4

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

3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898190) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898190
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
SMILESO=C1NCCC1N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C18H21F2N5O2/c19-16(20)10-25-11-22-14-9-12(1-2-13(14)18(25)27)23-5-7-24(8-6-23)15-3-4-21-17(15)26/h1-2,9,11,15-16H,3-8,10H2,(H,21,26)
InChIKeyLVUUAXXAUGOZDV-UHFFFAOYSA-N
XLogP0.67
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-(2-methoxyethyl)-7-[4-(2-oxoazepan-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126899193
7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898256
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
3-[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]pyrrolidin-2-one
CID 126896553
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-(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-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
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-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
CID 126898039

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one (CID 126898190) is 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one is O=C1NCCC1N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is LVUUAXXAUGOZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c19-16(20)10-25-11-22-14-9-12(1-2-13(14)18(25)27)23-5-7-24(8-6-23)15-3-4-21-17(15)26/h1-2,9,11,15-16H,3-8,10H2,(H,21,26).
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 377.40 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).