[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone

C20H23FN2O3 — CID 124790164

IUPAC[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone
SMILESCO[C@@H]1CCN(C(=O)c2ccc(F)cc2)[C@H]2CN(Cc3ccco3)C[C@@H]12
InChIInChI=1S/C20H23FN2O3/c1-25-19-8-9-23(20(24)14-4-6-15(21)7-5-14)18-13-22(12-17(18)19)11-16-3-2-10-26-16/h2-7,10,17-19H,8-9,11-13H2,1H3/t17-,18+,19-/m1/s1
InChIKeyLJCIAQFLVVNQRT-CEXWTWQISA-N
MW358.41 g/mol
LogP2.78
Rot. Bonds4

About [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone

[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 124790164) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone
PubChem CID124790164
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone
SMILESCO[C@@H]1CCN(C(=O)c2ccc(F)cc2)[C@H]2CN(Cc3ccco3)C[C@@H]12
InChIInChI=1S/C20H23FN2O3/c1-25-19-8-9-23(20(24)14-4-6-15(21)7-5-14)18-13-22(12-17(18)19)11-16-3-2-10-26-16/h2-7,10,17-19H,8-9,11-13H2,1H3/t17-,18+,19-/m1/s1
InChIKeyLJCIAQFLVVNQRT-CEXWTWQISA-N
XLogP2.78
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone with MolForge

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Related Compounds

1-[(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-methylsulfonylethanone
CID 97421733
[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone
CID 97423196
[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828594
(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423278
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methoxyphenyl)methanone
CID 97420751
(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 155833838
(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846872
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 133142797
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methylfuran-3-yl)methanone
CID 97420741
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
CID 133144282
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 133137508
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155824478

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone (CID 124790164) is [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone is CO[C@@H]1CCN(C(=O)c2ccc(F)cc2)[C@H]2CN(Cc3ccco3)C[C@@H]12.
What is the InChIKey of [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is LJCIAQFLVVNQRT-CEXWTWQISA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-25-19-8-9-23(20(24)14-4-6-15(21)7-5-14)18-13-22(12-17(18)19)11-16-3-2-10-26-16/h2-7,10,17-19H,8-9,11-13H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone?
[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 358.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 124790164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).