2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C23H26FN3O4 — CID 129277428

IUPAC2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@H](F)C1)CN(CCO)C2=O
InChIInChI=1S/C23H26FN3O4/c1-14-8-18-20(11-27(6-7-28)23(18)29)25-22(14)26-5-4-21(19(24)10-26)31-17-3-2-15-12-30-13-16(15)9-17/h2-3,8-9,19,21,28H,4-7,10-13H2,1H3/t19-,21-/m1/s1
InChIKeyIGEYQOCGUORYSM-TZIWHRDSSA-N
MW427.48 g/mol
LogP2.36
Rot. Bonds5

About 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277428) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277428
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@H](F)C1)CN(CCO)C2=O
InChIInChI=1S/C23H26FN3O4/c1-14-8-18-20(11-27(6-7-28)23(18)29)25-22(14)26-5-4-21(19(24)10-26)31-17-3-2-15-12-30-13-16(15)9-17/h2-3,8-9,19,21,28H,4-7,10-13H2,1H3/t19-,21-/m1/s1
InChIKeyIGEYQOCGUORYSM-TZIWHRDSSA-N
XLogP2.36
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277428) is 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@H](F)C1)CN(CCO)C2=O.
What is the InChIKey of 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is IGEYQOCGUORYSM-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-14-8-18-20(11-27(6-7-28)23(18)29)25-22(14)26-5-4-21(19(24)10-26)31-17-3-2-15-12-30-13-16(15)9-17/h2-3,8-9,19,21,28H,4-7,10-13H2,1H3/t19-,21-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 427.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).