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

C23H25FN2O3 — CID 171083062

IUPAC4-[2-(2-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccccc2F)C2CCNC2C1=O
InChIInChI=1S/C23H25FN2O3/c1-23(2,28)14-8-9-19(29-20-7-5-4-6-18(20)24)16(12-14)17-13-26(3)22(27)21-15(17)10-11-25-21/h4-9,12-13,15,21,25,28H,10-11H2,1-3H3
InChIKeyLBADCRPFDUTSFP-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.64
Rot. Bonds4

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

4-[2-(2-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171083062) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-[2-(2-fluorophenoxy)-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-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171083062
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name4-[2-(2-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccccc2F)C2CCNC2C1=O
InChIInChI=1S/C23H25FN2O3/c1-23(2,28)14-8-9-19(29-20-7-5-4-6-18(20)24)16(12-14)17-13-26(3)22(27)21-15(17)10-11-25-21/h4-9,12-13,15,21,25,28H,10-11H2,1-3H3
InChIKeyLBADCRPFDUTSFP-UHFFFAOYSA-N
XLogP3.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenoxy)-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-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171083062) is 4-[2-(2-fluorophenoxy)-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-fluorophenoxy)-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-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is CN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccccc2F)C2CCNC2C1=O.
What is the InChIKey of 4-[2-(2-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is LBADCRPFDUTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-23(2,28)14-8-9-19(29-20-7-5-4-6-18(20)24)16(12-14)17-13-26(3)22(27)21-15(17)10-11-25-21/h4-9,12-13,15,21,25,28H,10-11H2,1-3H3.
What are the key properties of 4-[2-(2-fluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2-fluorophenoxy)-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 396.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenoxy)-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 171083062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).