(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C15H24N4O — CID 124858183

IUPAC(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCn1nccc1CCN1CC(=O)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H24N4O/c1-2-19-12(7-9-16-19)8-10-18-11-15(20)17-13-5-3-4-6-14(13)18/h7,9,13-14H,2-6,8,10-11H2,1H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyMFMCFZYAMZAUFB-UONOGXRCSA-N
MW276.38 g/mol
LogP1.19
Rot. Bonds4

About (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 124858183) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID124858183
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCn1nccc1CCN1CC(=O)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H24N4O/c1-2-19-12(7-9-16-19)8-10-18-11-15(20)17-13-5-3-4-6-14(13)18/h7,9,13-14H,2-6,8,10-11H2,1H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyMFMCFZYAMZAUFB-UONOGXRCSA-N
XLogP1.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124731473
(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 124884053
(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97084995
2-[1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-2-yl]-1-methylcyclohexan-1-ol
CID 154757247
(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100895756
(4aR,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124709390
(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100625026
6-[(2-ethylpyrazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678285
4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 71920050
(2R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-4-methyl-2-phenylpiperazine
CID 124883835
5-(2-chloroethyl)-1-ethylpyrazole
CID 63974716
5-(3-bromo-3-cyclopropylpropyl)-1-ethylpyrazole
CID 64506978

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 124858183) is (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CCn1nccc1CCN1CC(=O)N[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is MFMCFZYAMZAUFB-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24N4O/c1-2-19-12(7-9-16-19)8-10-18-11-15(20)17-13-5-3-4-6-14(13)18/h7,9,13-14H,2-6,8,10-11H2,1H3,(H,17,20)/t13-,14+/m0/s1.
What are the key properties of (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 276.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 124858183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).