[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone

C21H23FN2O2 — CID 92601171

IUPAC[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21
InChIInChI=1S/C21H23FN2O2/c1-26-19-7-3-2-5-16(19)21(25)24-12-4-6-18-20(24)17(13-23-18)14-8-10-15(22)11-9-14/h2-3,5,7-11,17-18,20,23H,4,6,12-13H2,1H3/t17-,18-,20-/m1/s1
InChIKeyTVVWSULYWHGKFH-QWFCFKBJSA-N
MW354.43 g/mol
LogP3.19
Rot. Bonds3

About [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone

[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone (PubChem CID 92601171) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone
PubChem CID92601171
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21
InChIInChI=1S/C21H23FN2O2/c1-26-19-7-3-2-5-16(19)21(25)24-12-4-6-18-20(24)17(13-23-18)14-8-10-15(22)11-9-14/h2-3,5,7-11,17-18,20,23H,4,6,12-13H2,1H3/t17-,18-,20-/m1/s1
InChIKeyTVVWSULYWHGKFH-QWFCFKBJSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone with MolForge

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Related Compounds

[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-ethoxyphenyl)methanone
CID 92587586
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
1-(2-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 42939595
(2-methoxyphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 110873124
(2-methoxyphenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 95001107
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
(2-methoxyphenyl)-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053415
(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116483
(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone
CID 82250775

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone (CID 92601171) is [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21.
What is the InChIKey of [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone?
The InChIKey is TVVWSULYWHGKFH-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-26-19-7-3-2-5-16(19)21(25)24-12-4-6-18-20(24)17(13-23-18)14-8-10-15(22)11-9-14/h2-3,5,7-11,17-18,20,23H,4,6,12-13H2,1H3/t17-,18-,20-/m1/s1.
What are the key properties of [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone?
[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone has a molecular weight of 354.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 92601171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).