[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate

C29H33F2N3O8 — CID 59587289

IUPAC[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate
SMILESCOc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OC(=O)OC(C)C
InChIInChI=1S/C29H33F2N3O8/c1-18(2)40-29(38)42-25-7-4-19(12-26(25)39-3)16-33-27(36)23-13-21(41-22(14-30)15-31)5-6-24(23)34(28(33)37)20-8-10-32(17-35)11-9-20/h4-7,12-13,17-18,20,22H,8-11,14-16H2,1-3H3
InChIKeyKHZAJGPLGPMCBV-UHFFFAOYSA-N
MW589.59 g/mol
LogP3.62
Rot. Bonds11

About [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate

[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate (PubChem CID 59587289) has the molecular formula C29H33F2N3O8 and a molecular weight of 589.59 g/mol. Its IUPAC name is [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate
PubChem CID59587289
Molecular FormulaC29H33F2N3O8
Molecular Weight589.59 g/mol
Exact Mass589.22
IUPAC Name[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate
SMILESCOc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OC(=O)OC(C)C
InChIInChI=1S/C29H33F2N3O8/c1-18(2)40-29(38)42-25-7-4-19(12-26(25)39-3)16-33-27(36)23-13-21(41-22(14-30)15-31)5-6-24(23)34(28(33)37)20-8-10-32(17-35)11-9-20/h4-7,12-13,17-18,20,22H,8-11,14-16H2,1-3H3
InChIKeyKHZAJGPLGPMCBV-UHFFFAOYSA-N
XLogP3.62
TPSA118.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate?
The IUPAC name of [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) is [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate.
What is the SMILES notation for [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate?
The canonical SMILES for [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate is COc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OC(=O)OC(C)C.
What is the InChIKey of [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate?
The InChIKey is KHZAJGPLGPMCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O8/c1-18(2)40-29(38)42-25-7-4-19(12-26(25)39-3)16-33-27(36)23-13-21(41-22(14-30)15-31)5-6-24(23)34(28(33)37)20-8-10-32(17-35)11-9-20/h4-7,12-13,17-18,20,22H,8-11,14-16H2,1-3H3.
What are the key properties of [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate?
[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate has a molecular weight of 589.59 g/mol, XLogP of 3.62, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate is sourced from PubChem (CID 59587289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).