3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

C20H25F2N3O3 — CID 126950337

IUPAC3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2CC2COCCOC2)n1CC(F)F
InChIInChI=1S/C20H25F2N3O3/c21-18(22)11-25-19(23-16-5-2-1-4-15(16)20(25)26)17-6-3-7-24(17)10-14-12-27-8-9-28-13-14/h1-2,4-5,14,17-18H,3,6-13H2
InChIKeyQNHXUMVQVLGDBH-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.46
Rot. Bonds5

About 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950337) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126950337
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Name3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2CC2COCCOC2)n1CC(F)F
InChIInChI=1S/C20H25F2N3O3/c21-18(22)11-25-19(23-16-5-2-1-4-15(16)20(25)26)17-6-3-7-24(17)10-14-12-27-8-9-28-13-14/h1-2,4-5,14,17-18H,3,6-13H2
InChIKeyQNHXUMVQVLGDBH-UHFFFAOYSA-N
XLogP2.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]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

Related Compounds

3-(cyclopropylmethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949821
4-[2-[2-[3-(2,2-difluoroethyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]ethyl]-1,4-oxazepan-5-one
CID 126950329
2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
2-[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950296
3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950297
2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950251
3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950171
3-(2,2-difluoroethyl)-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950183
3-(2-methoxyethyl)-2-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951333
3-(2,2-difluoroethyl)-2-[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950322
3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950399
2-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950256

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126950337) is 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2CC2COCCOC2)n1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is QNHXUMVQVLGDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c21-18(22)11-25-19(23-16-5-2-1-4-15(16)20(25)26)17-6-3-7-24(17)10-14-12-27-8-9-28-13-14/h1-2,4-5,14,17-18H,3,6-13H2.
What are the key properties of 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 393.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).