1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone

C25H25FN2O3 — CID 46956503

IUPAC1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1c(C(=O)N2C[C@@H]3CCCN(C(=O)Cc4ccc(F)cc4)[C@@H]3C2)oc2ccccc12
InChIInChI=1S/C25H25FN2O3/c1-16-20-6-2-3-7-22(20)31-24(16)25(30)27-14-18-5-4-12-28(21(18)15-27)23(29)13-17-8-10-19(26)11-9-17/h2-3,6-11,18,21H,4-5,12-15H2,1H3/t18-,21+/m0/s1
InChIKeyXYUUEVOCUPWQSD-GHTZIAJQSA-N
MW420.48 g/mol
LogP4.19
Rot. Bonds3

About 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 46956503) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID46956503
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1c(C(=O)N2C[C@@H]3CCCN(C(=O)Cc4ccc(F)cc4)[C@@H]3C2)oc2ccccc12
InChIInChI=1S/C25H25FN2O3/c1-16-20-6-2-3-7-22(20)31-24(16)25(30)27-14-18-5-4-12-28(21(18)15-27)23(29)13-17-8-10-19(26)11-9-17/h2-3,6-11,18,21H,4-5,12-15H2,1H3/t18-,21+/m0/s1
InChIKeyXYUUEVOCUPWQSD-GHTZIAJQSA-N
XLogP4.19
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8849070
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
[3-(methylaminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119398830
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 126466227
2-(4-fluorophenyl)-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]acetamide
CID 20925810
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124970480
N'-[2-(4-fluorophenyl)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 26927325
1-[(3R)-3-methyl-4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 154870837

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone (CID 46956503) is 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1c(C(=O)N2C[C@@H]3CCCN(C(=O)Cc4ccc(F)cc4)[C@@H]3C2)oc2ccccc12.
What is the InChIKey of 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is XYUUEVOCUPWQSD-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-16-20-6-2-3-7-22(20)31-24(16)25(30)27-14-18-5-4-12-28(21(18)15-27)23(29)13-17-8-10-19(26)11-9-17/h2-3,6-11,18,21H,4-5,12-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 420.48 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 46956503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).