[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone

C18H23FN2O — CID 95590084

IUPAC[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C18H23FN2O/c19-14-6-4-13(5-7-14)16-11-17(16)18(22)21-10-9-20-8-2-1-3-15(20)12-21/h4-7,15-17H,1-3,8-12H2/t15-,16-,17-/m1/s1
InChIKeyKECVSVBKKUZHJP-BRWVUGGUSA-N
MW302.39 g/mol
LogP2.63
Rot. Bonds2

About [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone

[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone (PubChem CID 95590084) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
PubChem CID95590084
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C18H23FN2O/c19-14-6-4-13(5-7-14)16-11-17(16)18(22)21-10-9-20-8-2-1-3-15(20)12-21/h4-7,15-17H,1-3,8-12H2/t15-,16-,17-/m1/s1
InChIKeyKECVSVBKKUZHJP-BRWVUGGUSA-N
XLogP2.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone with MolForge

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Related Compounds

[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98774935
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
(2-aminocyclopropyl)-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 114994976
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
CID 129432946
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 125134461
1-cyclopropyl-4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-2-one
CID 97077904
(2R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124577107
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883
3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845910
3-[(3S)-1-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845911
(4-cyclopropylpiperazin-1-yl)-[2-(3-fluorophenyl)cyclopropyl]methanone
CID 71936510
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134576

Frequently Asked Questions

What is the IUPAC name of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone (CID 95590084) is [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone is O=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCN2CCCC[C@@H]2C1.
What is the InChIKey of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
The InChIKey is KECVSVBKKUZHJP-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H23FN2O/c19-14-6-4-13(5-7-14)16-11-17(16)18(22)21-10-9-20-8-2-1-3-15(20)12-21/h4-7,15-17H,1-3,8-12H2/t15-,16-,17-/m1/s1.
What are the key properties of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone has a molecular weight of 302.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 95590084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).