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

C33H35F2N3O7 — CID 59587121

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

6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione (PubChem CID 59587121) has the molecular formula C33H35F2N3O7 and a molecular weight of 623.65 g/mol. Its IUPAC name is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
• PubChem CID: 59587121
• Molecular Formula: C33H35F2N3O7
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.24
• IUPAC Name: 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
• SMILES: COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC
• InChI: InChI=1S/C33H35F2N3O7/c1-42-29-11-8-23(14-30(29)43-2)18-37-32(40)27-15-25(45-26(16-34)17-35)9-10-28(27)38(33(37)41)24-12-13-36(19-24)31(39)21-44-20-22-6-4-3-5-7-22/h3-11,14-15,24,26H,12-13,16-21H2,1-2H3
• InChIKey: UDCRBSOWJJMOHX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 101.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?

The IUPAC name of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione (CID 59587121) is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione.

What is the SMILES notation for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?

The canonical SMILES for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC.

What is the InChIKey of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?

The InChIKey is UDCRBSOWJJMOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O7/c1-42-29-11-8-23(14-30(29)43-2)18-37-32(40)27-15-25(45-26(16-34)17-35)9-10-28(27)38(33(37)41)24-12-13-36(19-24)31(39)21-44-20-22-6-4-3-5-7-22/h3-11,14-15,24,26H,12-13,16-21H2,1-2H3.

What are the key properties of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?

6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione has a molecular weight of 623.65 g/mol, XLogP of 3.91, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione is sourced from PubChem (CID 59587121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).