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

C23H26FN3O4 — CID 129277429

IUPAC(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@@H](F)C1)[C@H](CO)N(C)C2=O
InChIInChI=1S/C23H26FN3O4/c1-13-7-17-21(19(10-28)26(2)23(17)29)25-22(13)27-6-5-20(18(24)9-27)31-16-4-3-14-11-30-12-15(14)8-16/h3-4,7-8,18-20,28H,5-6,9-12H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyTUOJMMCDYBPHBU-SLFFLAALSA-N
MW427.48 g/mol
LogP2.54
Rot. Bonds4

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

(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277429) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277429
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@@H](F)C1)[C@H](CO)N(C)C2=O
InChIInChI=1S/C23H26FN3O4/c1-13-7-17-21(19(10-28)26(2)23(17)29)25-22(13)27-6-5-20(18(24)9-27)31-16-4-3-14-11-30-12-15(14)8-16/h3-4,7-8,18-20,28H,5-6,9-12H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyTUOJMMCDYBPHBU-SLFFLAALSA-N
XLogP2.54
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278406
(7R)-2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-ethyl-7-(hydroxymethyl)-3,4-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277934
(7R)-2-[4-(5,7-dihydrofuro[3,4-b]pyridin-2-yloxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 145978555
2-[(3S,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 129277425
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
6-ethyl-2-[(3S,4R)-3-fluoro-4-phenoxypiperidin-1-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277469
(7R)-2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277496
2-[4-(4-fluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277499
2-[(3R,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-3-ethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277503
(7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277509
2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277511
2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-3-ethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277534

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277429) is (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@@H](F)C1)[C@H](CO)N(C)C2=O.
What is the InChIKey of (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is TUOJMMCDYBPHBU-SLFFLAALSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-13-7-17-21(19(10-28)26(2)23(17)29)25-22(13)27-6-5-20(18(24)9-27)31-16-4-3-14-11-30-12-15(14)8-16/h3-4,7-8,18-20,28H,5-6,9-12H2,1-2H3/t18-,19-,20+/m0/s1.
What are the key properties of (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 427.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).