1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one

C19H25N3O2 — CID 122202817

IUPAC1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CCC[C@H]2[C@@H]1NCCN2C(=O)c1ccccc1
InChIInChI=1S/C19H25N3O2/c23-17-10-5-12-21(17)15-8-4-9-16-18(15)20-11-13-22(16)19(24)14-6-2-1-3-7-14/h1-3,6-7,15-16,18,20H,4-5,8-13H2/t15-,16-,18+/m0/s1
InChIKeyJZXYXUKUZOQHBB-XYJFISCASA-N
MW327.43 g/mol
LogP1.64
Rot. Bonds2

About 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one

1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one (PubChem CID 122202817) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one
PubChem CID122202817
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CCC[C@H]2[C@@H]1NCCN2C(=O)c1ccccc1
InChIInChI=1S/C19H25N3O2/c23-17-10-5-12-21(17)15-8-4-9-16-18(15)20-11-13-22(16)19(24)14-6-2-1-3-7-14/h1-3,6-7,15-16,18,20H,4-5,8-13H2/t15-,16-,18+/m0/s1
InChIKeyJZXYXUKUZOQHBB-XYJFISCASA-N
XLogP1.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 140713534
(3R,3aS,7aR)-N-benzyl-3-(2-oxopyrrolidin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 97460307
2-benzoyl-6-cyclopentyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612221
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
CID 97386965
1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-2-one
CID 11264129
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
CID 19833405
(9R,9aS)-9-hydroxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 102280583

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one (CID 122202817) is 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one is O=C1CCCN1[C@H]1CCC[C@H]2[C@@H]1NCCN2C(=O)c1ccccc1.
What is the InChIKey of 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one?
The InChIKey is JZXYXUKUZOQHBB-XYJFISCASA-N. The full InChI is InChI=1S/C19H25N3O2/c23-17-10-5-12-21(17)15-8-4-9-16-18(15)20-11-13-22(16)19(24)14-6-2-1-3-7-14/h1-3,6-7,15-16,18,20H,4-5,8-13H2/t15-,16-,18+/m0/s1.
What are the key properties of 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one?
1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one has a molecular weight of 327.43 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 122202817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).