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

C22H25FN2O2 — CID 92587586

IUPAC[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21
InChIInChI=1S/C22H25FN2O2/c1-2-27-20-8-4-3-6-17(20)22(26)25-13-5-7-19-21(25)18(14-24-19)15-9-11-16(23)12-10-15/h3-4,6,8-12,18-19,21,24H,2,5,7,13-14H2,1H3/t18-,19-,21-/m1/s1
InChIKeyZLIWJBSVUQSBJB-SFHLNBCPSA-N
MW368.45 g/mol
LogP3.58
Rot. Bonds4

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

[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-ethoxyphenyl)methanone (PubChem CID 92587586) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 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-ethoxyphenyl)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-ethoxyphenyl)methanone
PubChem CID92587586
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H]2NC[C@H](c3ccc(F)cc3)[C@H]21
InChIInChI=1S/C22H25FN2O2/c1-2-27-20-8-4-3-6-17(20)22(26)25-13-5-7-19-21(25)18(14-24-19)15-9-11-16(23)12-10-15/h3-4,6,8-12,18-19,21,24H,2,5,7,13-14H2,1H3/t18-,19-,21-/m1/s1
InChIKeyZLIWJBSVUQSBJB-SFHLNBCPSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.58
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-ethoxyphenyl)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-methoxyphenyl)methanone
CID 92601171
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-2-(4-propoxyphenyl)ethanone
CID 92587437
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80675629
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
(2-ethoxyphenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91888643
[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80665458
(2-ethoxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249422
(2R)-N-(2-ethoxyphenyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856655
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271215
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 40537881

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-ethoxyphenyl)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-ethoxyphenyl)methanone (CID 92587586) is [(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)methanone is CCOc1ccccc1C(=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-ethoxyphenyl)methanone?
The InChIKey is ZLIWJBSVUQSBJB-SFHLNBCPSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-2-27-20-8-4-3-6-17(20)22(26)25-13-5-7-19-21(25)18(14-24-19)15-9-11-16(23)12-10-15/h3-4,6,8-12,18-19,21,24H,2,5,7,13-14H2,1H3/t18-,19-,21-/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-ethoxyphenyl)methanone?
[(3S,3aR,7aR)-3-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 368.45 g/mol, XLogP of 3.58, 4 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-ethoxyphenyl)methanone is sourced from PubChem (CID 92587586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).