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

C32H33F2N3O7 — CID 59587277

IUPAC6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC
InChIInChI=1S/C32H33F2N3O7/c1-41-28-11-8-22(12-29(28)42-2)16-36-31(39)26-13-24(44-25(14-33)15-34)9-10-27(26)37(32(36)40)23-17-35(18-23)30(38)20-43-19-21-6-4-3-5-7-21/h3-13,23,25H,14-20H2,1-2H3
InChIKeyUKLRWRIQDRBKDM-UHFFFAOYSA-N
MW609.63 g/mol
LogP3.52
Rot. Bonds13

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

6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione (PubChem CID 59587277) has the molecular formula C32H33F2N3O7 and a molecular weight of 609.63 g/mol. Its IUPAC name is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione
PubChem CID59587277
Molecular FormulaC32H33F2N3O7
Molecular Weight609.63 g/mol
Exact Mass609.23
IUPAC Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC
InChIInChI=1S/C32H33F2N3O7/c1-41-28-11-8-22(12-29(28)42-2)16-36-31(39)26-13-24(44-25(14-33)15-34)9-10-27(26)37(32(36)40)23-17-35(18-23)30(38)20-43-19-21-6-4-3-5-7-21/h3-13,23,25H,14-20H2,1-2H3
InChIKeyUKLRWRIQDRBKDM-UHFFFAOYSA-N
XLogP3.52
TPSA101.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-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)azetidin-3-yl]quinazoline-2,4-dione (CID 59587277) is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-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)azetidin-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)azetidin-3-yl]quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CN(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)azetidin-3-yl]quinazoline-2,4-dione?
The InChIKey is UKLRWRIQDRBKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O7/c1-41-28-11-8-22(12-29(28)42-2)16-36-31(39)26-13-24(44-25(14-33)15-34)9-10-27(26)37(32(36)40)23-17-35(18-23)30(38)20-43-19-21-6-4-3-5-7-21/h3-13,23,25H,14-20H2,1-2H3.
What are the key properties of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione?
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione has a molecular weight of 609.63 g/mol, XLogP of 3.52, 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)azetidin-3-yl]quinazoline-2,4-dione is sourced from PubChem (CID 59587277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).