[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone

C20H22FN3O2 — CID 97458408

IUPAC[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O2/c21-17-5-1-4-16(9-17)20(25)24-8-7-23-13-19(10-18(23)12-24)26-14-15-3-2-6-22-11-15/h1-6,9,11,18-19H,7-8,10,12-14H2/t18-,19+/m0/s1
InChIKeyZRCBWYRJJNSQKQ-RBUKOAKNSA-N
MW355.41 g/mol
LogP2.34
Rot. Bonds4

About [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone

[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone (PubChem CID 97458408) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
PubChem CID97458408
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O2/c21-17-5-1-4-16(9-17)20(25)24-8-7-23-13-19(10-18(23)12-24)26-14-15-3-2-6-22-11-15/h1-6,9,11,18-19H,7-8,10,12-14H2/t18-,19+/m0/s1
InChIKeyZRCBWYRJJNSQKQ-RBUKOAKNSA-N
XLogP2.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

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3-Pyridinecarboxylic acid, 2-((phenylmethyl)(3-pyridinylcarbonyl)amino)butyl ester
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3-Pyridinecarboxylic acid, 2-(cyclohexyl(3-pyridinylcarbonyl)amino)ethyl ester
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[2-(4-Fluorophenyl)morpholin-4-yl]-pyridin-3-ylmethanone
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6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
CID 45162409
[4-[2-[(3-Fluorophenyl)methoxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 53037947
[4-[2-[(2-Fluorophenyl)methoxy]ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
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2-(4-{2-[(3-Fluorophenyl)methoxy]ethyl}piperidine-1-carbonyl)pyridine
CID 53150648
(4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775240
(4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775262
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775281

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone (CID 97458408) is [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
The InChIKey is ZRCBWYRJJNSQKQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-17-5-1-4-16(9-17)20(25)24-8-7-23-13-19(10-18(23)12-24)26-14-15-3-2-6-22-11-15/h1-6,9,11,18-19H,7-8,10,12-14H2/t18-,19+/m0/s1.
What are the key properties of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 355.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 97458408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).