1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one

C30H28FN3O7S — CID 134201823

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CO2)c2ccccc2)n1
InChIInChI=1S/C30H28FN3O7S/c1-19-11-25(22-13-24(31)29(35)34(15-22)14-20-7-8-27-28(12-20)41-18-40-27)33-30(32-19)42(36,37)10-9-26(39-17-23-16-38-23)21-5-3-2-4-6-21/h2-8,11-13,15,23,26H,9-10,14,16-18H2,1H3
InChIKeyDMJJLEZGKXOXJV-UHFFFAOYSA-N
MW593.63 g/mol
LogP3.85
Rot. Bonds11

About 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one (PubChem CID 134201823) has the molecular formula C30H28FN3O7S and a molecular weight of 593.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one
PubChem CID134201823
Molecular FormulaC30H28FN3O7S
Molecular Weight593.63 g/mol
Exact Mass593.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CO2)c2ccccc2)n1
InChIInChI=1S/C30H28FN3O7S/c1-19-11-25(22-13-24(31)29(35)34(15-22)14-20-7-8-27-28(12-20)41-18-40-27)33-30(32-19)42(36,37)10-9-26(39-17-23-16-38-23)21-5-3-2-4-6-21/h2-8,11-13,15,23,26H,9-10,14,16-18H2,1H3
InChIKeyDMJJLEZGKXOXJV-UHFFFAOYSA-N
XLogP3.85
TPSA122.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.63
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one (CID 134201823) is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CO2)c2ccccc2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The InChIKey is DMJJLEZGKXOXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O7S/c1-19-11-25(22-13-24(31)29(35)34(15-22)14-20-7-8-27-28(12-20)41-18-40-27)33-30(32-19)42(36,37)10-9-26(39-17-23-16-38-23)21-5-3-2-4-6-21/h2-8,11-13,15,23,26H,9-10,14,16-18H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 593.63 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-(oxiran-2-ylmethoxy)-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134201823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).