(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H19FN2O2 — CID 120684122

IUPAC(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2CCC[C@H]3C(=O)NC[C@H]32)cc1F
InChIInChI=1S/C15H19FN2O2/c1-20-14-5-4-10(7-12(14)16)9-18-6-2-3-11-13(18)8-17-15(11)19/h4-5,7,11,13H,2-3,6,8-9H2,1H3,(H,17,19)/t11-,13-/m1/s1
InChIKeyDBBQADPZKYQNEN-DGCLKSJQSA-N
MW278.33 g/mol
LogP1.54
Rot. Bonds3

About (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 120684122) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID120684122
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2CCC[C@H]3C(=O)NC[C@H]32)cc1F
InChIInChI=1S/C15H19FN2O2/c1-20-14-5-4-10(7-12(14)16)9-18-6-2-3-11-13(18)8-17-15(11)19/h4-5,7,11,13H,2-3,6,8-9H2,1H3,(H,17,19)/t11-,13-/m1/s1
InChIKeyDBBQADPZKYQNEN-DGCLKSJQSA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-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

1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95335027
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986057
1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196187
2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 80691067
(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99951624
1-[3-(4-fluorophenyl)-2-oxopropyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196929
1-[(3,4-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273875
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71836749
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 120684122) is (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2CCC[C@H]3C(=O)NC[C@H]32)cc1F.
What is the InChIKey of (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DBBQADPZKYQNEN-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-20-14-5-4-10(7-12(14)16)9-18-6-2-3-11-13(18)8-17-15(11)19/h4-5,7,11,13H,2-3,6,8-9H2,1H3,(H,17,19)/t11-,13-/m1/s1.
What are the key properties of (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 278.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120684122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).