4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C24H27FN2O3 — CID 171083140

IUPAC4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1cccc(Oc2ccc(C(C)(C)O)cc2C2=CN(C)C(=O)C3NCCC23)c1F
InChIInChI=1S/C24H27FN2O3/c1-14-6-5-7-20(21(14)25)30-19-9-8-15(24(2,3)29)12-17(19)18-13-27(4)23(28)22-16(18)10-11-26-22/h5-9,12-13,16,22,26,29H,10-11H2,1-4H3
InChIKeyZXBLNWZDJDDGPQ-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.94
Rot. Bonds4

About 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171083140) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171083140
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1cccc(Oc2ccc(C(C)(C)O)cc2C2=CN(C)C(=O)C3NCCC23)c1F
InChIInChI=1S/C24H27FN2O3/c1-14-6-5-7-20(21(14)25)30-19-9-8-15(24(2,3)29)12-17(19)18-13-27(4)23(28)22-16(18)10-11-26-22/h5-9,12-13,16,22,26,29H,10-11H2,1-4H3
InChIKeyZXBLNWZDJDDGPQ-UHFFFAOYSA-N
XLogP3.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171083140) is 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1cccc(Oc2ccc(C(C)(C)O)cc2C2=CN(C)C(=O)C3NCCC23)c1F.
What is the InChIKey of 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is ZXBLNWZDJDDGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-14-6-5-7-20(21(14)25)30-19-9-8-15(24(2,3)29)12-17(19)18-13-27(4)23(28)22-16(18)10-11-26-22/h5-9,12-13,16,22,26,29H,10-11H2,1-4H3.
What are the key properties of 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 410.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-3-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171083140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).