4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C21H21FN2O4S — CID 171083011

IUPAC4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1C=C(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2F)C2CCNC2C1=O
InChIInChI=1S/C21H21FN2O4S/c1-24-12-16(14-9-10-23-20(14)21(24)25)15-11-13(29(2,26)27)7-8-18(15)28-19-6-4-3-5-17(19)22/h3-8,11-12,14,20,23H,9-10H2,1-2H3
InChIKeyMVKYCPNETADUCS-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.81
Rot. Bonds4

About 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171083011) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171083011
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1C=C(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2F)C2CCNC2C1=O
InChIInChI=1S/C21H21FN2O4S/c1-24-12-16(14-9-10-23-20(14)21(24)25)15-11-13(29(2,26)27)7-8-18(15)28-19-6-4-3-5-17(19)22/h3-8,11-12,14,20,23H,9-10H2,1-2H3
InChIKeyMVKYCPNETADUCS-UHFFFAOYSA-N
XLogP2.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171083011) is 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is CN1C=C(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2F)C2CCNC2C1=O.
What is the InChIKey of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is MVKYCPNETADUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-24-12-16(14-9-10-23-20(14)21(24)25)15-11-13(29(2,26)27)7-8-18(15)28-19-6-4-3-5-17(19)22/h3-8,11-12,14,20,23H,9-10H2,1-2H3.
What are the key properties of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 416.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171083011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).