[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone

C16H21F2N3O2 — CID 70937812

IUPAC[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
SMILESO=C(c1cc2c([nH]1)CCC(F)(F)C2O)N1C[C@H]2CCCN[C@H]2C1
InChIInChI=1S/C16H21F2N3O2/c17-16(18)4-3-11-10(14(16)22)6-12(20-11)15(23)21-7-9-2-1-5-19-13(9)8-21/h6,9,13-14,19-20,22H,1-5,7-8H2/t9-,13+,14?/m1/s1
InChIKeyFJQSDEYPSRDVMO-YBOKSBOGSA-N
MW325.36 g/mol
LogP1.45
Rot. Bonds1

About [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone

[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone (PubChem CID 70937812) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
PubChem CID70937812
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
SMILESO=C(c1cc2c([nH]1)CCC(F)(F)C2O)N1C[C@H]2CCCN[C@H]2C1
InChIInChI=1S/C16H21F2N3O2/c17-16(18)4-3-11-10(14(16)22)6-12(20-11)15(23)21-7-9-2-1-5-19-13(9)8-21/h6,9,13-14,19-20,22H,1-5,7-8H2/t9-,13+,14?/m1/s1
InChIKeyFJQSDEYPSRDVMO-YBOKSBOGSA-N
XLogP1.45
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone?
The IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone (CID 70937812) is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone.
What is the SMILES notation for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone?
The canonical SMILES for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone is O=C(c1cc2c([nH]1)CCC(F)(F)C2O)N1C[C@H]2CCCN[C@H]2C1.
What is the InChIKey of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone?
The InChIKey is FJQSDEYPSRDVMO-YBOKSBOGSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c17-16(18)4-3-11-10(14(16)22)6-12(20-11)15(23)21-7-9-2-1-5-19-13(9)8-21/h6,9,13-14,19-20,22H,1-5,7-8H2/t9-,13+,14?/m1/s1.
What are the key properties of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone?
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone has a molecular weight of 325.36 g/mol, XLogP of 1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone is sourced from PubChem (CID 70937812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).