methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate

C25H25F2N3O6 — CID 25253499

IUPACmethyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c3cc(OCC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)cc1
InChIInChI=1S/C25H25F2N3O6/c1-35-24(33)17-4-2-16(3-5-17)13-29-23(32)20-12-19(36-14-22(26)27)6-7-21(20)30(25(29)34)18-8-10-28(15-31)11-9-18/h2-7,12,15,18,22H,8-11,13-14H2,1H3
InChIKeyZHRLOAJOWDEURC-UHFFFAOYSA-N
MW501.49 g/mol
LogP2.44
Rot. Bonds8

About methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate

methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate (PubChem CID 25253499) has the molecular formula C25H25F2N3O6 and a molecular weight of 501.49 g/mol. Its IUPAC name is methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate
PubChem CID25253499
Molecular FormulaC25H25F2N3O6
Molecular Weight501.49 g/mol
Exact Mass501.17
IUPAC Namemethyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c3cc(OCC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)cc1
InChIInChI=1S/C25H25F2N3O6/c1-35-24(33)17-4-2-16(3-5-17)13-29-23(32)20-12-19(36-14-22(26)27)6-7-21(20)30(25(29)34)18-8-10-28(15-31)11-9-18/h2-7,12,15,18,22H,8-11,13-14H2,1H3
InChIKeyZHRLOAJOWDEURC-UHFFFAOYSA-N
XLogP2.44
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate (CID 25253499) is methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)c3cc(OCC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)cc1.
What is the InChIKey of methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The InChIKey is ZHRLOAJOWDEURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O6/c1-35-24(33)17-4-2-16(3-5-17)13-29-23(32)20-12-19(36-14-22(26)27)6-7-21(20)30(25(29)34)18-8-10-28(15-31)11-9-18/h2-7,12,15,18,22H,8-11,13-14H2,1H3.
What are the key properties of methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate has a molecular weight of 501.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 25253499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).