6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione

C25H27F2N3O6 — CID 59587340

IUPAC6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCC(=O)NC3)c2=O)cc1OC
InChIInChI=1S/C25H27F2N3O6/c1-34-21-7-3-15(9-22(21)35-2)14-29-24(32)19-10-17(36-18(11-26)12-27)5-6-20(19)30(25(29)33)16-4-8-23(31)28-13-16/h3,5-7,9-10,16,18H,4,8,11-14H2,1-2H3,(H,28,31)
InChIKeyJUWAQRUIXHTMNA-UHFFFAOYSA-N
MW503.50 g/mol
LogP2.37
Rot. Bonds9

About 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione

6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione (PubChem CID 59587340) has the molecular formula C25H27F2N3O6 and a molecular weight of 503.50 g/mol. Its IUPAC name is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione
PubChem CID59587340
Molecular FormulaC25H27F2N3O6
Molecular Weight503.50 g/mol
Exact Mass503.19
IUPAC Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCC(=O)NC3)c2=O)cc1OC
InChIInChI=1S/C25H27F2N3O6/c1-34-21-7-3-15(9-22(21)35-2)14-29-24(32)19-10-17(36-18(11-26)12-27)5-6-20(19)30(25(29)33)16-4-8-23(31)28-13-16/h3,5-7,9-10,16,18H,4,8,11-14H2,1-2H3,(H,28,31)
InChIKeyJUWAQRUIXHTMNA-UHFFFAOYSA-N
XLogP2.37
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-piperidin-3-ylquinazoline-2,4-dione
CID 59587229
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587121
[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate
CID 59587289
4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 59587337
6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
CID 151559568
4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 59587326
4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 59587298
tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587063
4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 25253655
4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
CID 59587314
4-[6-(1,3-difluoropropan-2-yloxy)-3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 59587170
N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide
CID 59587237

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione?
The IUPAC name of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione (CID 59587340) is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione.
What is the SMILES notation for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione?
The canonical SMILES for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCC(=O)NC3)c2=O)cc1OC.
What is the InChIKey of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione?
The InChIKey is JUWAQRUIXHTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O6/c1-34-21-7-3-15(9-22(21)35-2)14-29-24(32)19-10-17(36-18(11-26)12-27)5-6-20(19)30(25(29)33)16-4-8-23(31)28-13-16/h3,5-7,9-10,16,18H,4,8,11-14H2,1-2H3,(H,28,31).
What are the key properties of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione?
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione has a molecular weight of 503.50 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione is sourced from PubChem (CID 59587340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).