3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one

C20H20N4O2 — CID 68748124

IUPAC3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
SMILESO=C(c1nc2ccccc2[nH]c1=O)N1CCC[C@H]1CNc1ccccc1
InChIInChI=1S/C20H20N4O2/c25-19-18(22-16-10-4-5-11-17(16)23-19)20(26)24-12-6-9-15(24)13-21-14-7-2-1-3-8-14/h1-5,7-8,10-11,15,21H,6,9,12-13H2,(H,23,25)/t15-/m0/s1
InChIKeyIBRGVCMGTNULNJ-HNNXBMFYSA-N
MW348.41 g/mol
LogP2.64
Rot. Bonds4

About 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one

3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one (PubChem CID 68748124) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
PubChem CID68748124
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
SMILESO=C(c1nc2ccccc2[nH]c1=O)N1CCC[C@H]1CNc1ccccc1
InChIInChI=1S/C20H20N4O2/c25-19-18(22-16-10-4-5-11-17(16)23-19)20(26)24-12-6-9-15(24)13-21-14-7-2-1-3-8-14/h1-5,7-8,10-11,15,21H,6,9,12-13H2,(H,23,25)/t15-/m0/s1
InChIKeyIBRGVCMGTNULNJ-HNNXBMFYSA-N
XLogP2.64
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329267
4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97199385
3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329994
3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 119650109
3-[3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-1H-quinoxalin-2-one
CID 56894607
3-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-1H-quinoxalin-2-one
CID 134695483
6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329031
N-ethyl-1-(3-oxo-4H-quinoxaline-2-carbonyl)pyrrolidine-3-carboxamide
CID 91791993
[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone
CID 638469
(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 140522783
1-[(3-oxo-4H-quinoxalin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43442128
(2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
CID 90464997

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one (CID 68748124) is 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one is O=C(c1nc2ccccc2[nH]c1=O)N1CCC[C@H]1CNc1ccccc1.
What is the InChIKey of 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The InChIKey is IBRGVCMGTNULNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19-18(22-16-10-4-5-11-17(16)23-19)20(26)24-12-6-9-15(24)13-21-14-7-2-1-3-8-14/h1-5,7-8,10-11,15,21H,6,9,12-13H2,(H,23,25)/t15-/m0/s1.
What are the key properties of 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one has a molecular weight of 348.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 68748124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).