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

C22H24FN3O3 — CID 129277534

IUPAC2-[(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
SMILESCCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@@H](F)C1)CNC2=O
InChIInChI=1S/C22H24FN3O3/c1-2-13-8-17-19(9-24-22(17)27)25-21(13)26-6-5-20(18(23)10-26)29-16-4-3-14-11-28-12-15(14)7-16/h3-4,7-8,18,20H,2,5-6,9-12H2,1H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyQZNITFRXQBYAOF-AZUAARDMSA-N
MW397.45 g/mol
LogP2.91
Rot. Bonds4

About 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

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 (PubChem CID 129277534) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID129277534
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-[(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
SMILESCCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@@H](F)C1)CNC2=O
InChIInChI=1S/C22H24FN3O3/c1-2-13-8-17-19(9-24-22(17)27)25-21(13)26-6-5-20(18(23)10-26)29-16-4-3-14-11-28-12-15(14)7-16/h3-4,7-8,18,20H,2,5-6,9-12H2,1H3,(H,24,27)/t18-,20+/m0/s1
InChIKeyQZNITFRXQBYAOF-AZUAARDMSA-N
XLogP2.91
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(c3)COC4)[C@@H](F)C1)CNC2=O.
What is the InChIKey of 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?
The InChIKey is QZNITFRXQBYAOF-AZUAARDMSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-2-13-8-17-19(9-24-22(17)27)25-21(13)26-6-5-20(18(23)10-26)29-16-4-3-14-11-28-12-15(14)7-16/h3-4,7-8,18,20H,2,5-6,9-12H2,1H3,(H,24,27)/t18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 397.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129277534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).