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

C26H29F2N3O7 — CID 59587286

IUPAC6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C(=O)CO)C3)c2=O)cc1OC
InChIInChI=1S/C26H29F2N3O7/c1-36-22-6-3-16(9-23(22)37-2)13-30-25(34)20-10-18(38-19(11-27)12-28)4-5-21(20)31(26(30)35)17-7-8-29(14-17)24(33)15-32/h3-6,9-10,17,19,32H,7-8,11-15H2,1-2H3
InChIKeyIRCDMVQZGQZTGN-UHFFFAOYSA-N
MW533.53 g/mol
LogP1.68
Rot. Bonds10

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

6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione (PubChem CID 59587286) has the molecular formula C26H29F2N3O7 and a molecular weight of 533.53 g/mol. Its IUPAC name is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
PubChem CID59587286
Molecular FormulaC26H29F2N3O7
Molecular Weight533.53 g/mol
Exact Mass533.20
IUPAC Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C(=O)CO)C3)c2=O)cc1OC
InChIInChI=1S/C26H29F2N3O7/c1-36-22-6-3-16(9-23(22)37-2)13-30-25(34)20-10-18(38-19(11-27)12-28)4-5-21(20)31(26(30)35)17-7-8-29(14-17)24(33)15-32/h3-6,9-10,17,19,32H,7-8,11-15H2,1-2H3
InChIKeyIRCDMVQZGQZTGN-UHFFFAOYSA-N
XLogP1.68
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 51.68
H-Bond Donors ≤ 51
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-hydroxyacetyl)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-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione (CID 59587286) is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)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-hydroxyacetyl)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-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C(=O)CO)C3)c2=O)cc1OC.
What is the InChIKey of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?
The InChIKey is IRCDMVQZGQZTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O7/c1-36-22-6-3-16(9-23(22)37-2)13-30-25(34)20-10-18(38-19(11-27)12-28)4-5-21(20)31(26(30)35)17-7-8-29(14-17)24(33)15-32/h3-6,9-10,17,19,32H,7-8,11-15H2,1-2H3.
What are the key properties of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione has a molecular weight of 533.53 g/mol, XLogP of 1.68, 10 rotatable bonds, 1 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-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione is sourced from PubChem (CID 59587286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).