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

C20H18ClN3O3 — CID 57329994

IUPAC3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
SMILESO=C(c1nc2ccccc2[nH]c1=O)N1CCC[C@H]1C(O)c1cccc(Cl)c1
InChIInChI=1S/C20H18ClN3O3/c21-13-6-3-5-12(11-13)18(25)16-9-4-10-24(16)20(27)17-19(26)23-15-8-2-1-7-14(15)22-17/h1-3,5-8,11,16,18,25H,4,9-10H2,(H,23,26)/t16-,18?/m0/s1
InChIKeyFORQANAYPSMAGB-ATNAJCNCSA-N
MW383.84 g/mol
LogP2.91
Rot. Bonds3

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

3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one (PubChem CID 57329994) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
PubChem CID57329994
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
SMILESO=C(c1nc2ccccc2[nH]c1=O)N1CCC[C@H]1C(O)c1cccc(Cl)c1
InChIInChI=1S/C20H18ClN3O3/c21-13-6-3-5-12(11-13)18(25)16-9-4-10-24(16)20(27)17-19(26)23-15-8-2-1-7-14(15)22-17/h1-3,5-8,11,16,18,25H,4,9-10H2,(H,23,26)/t16-,18?/m0/s1
InChIKeyFORQANAYPSMAGB-ATNAJCNCSA-N
XLogP2.91
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 68749983
N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]acetamide
CID 11810896
3-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329995
3-[(2R)-2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329996
3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 68746510
3-[2-[(S)-(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 68749984
3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-7-(hydroxymethyl)-1H-quinoxalin-2-one
CID 69952521
3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6-(hydroxymethyl)-1H-quinoxalin-2-one
CID 69953661
3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7-bis(hydroxymethyl)-1H-quinoxalin-2-one
CID 69953695
3-[2-[(R)-(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 69955254
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-phenylpyrrolidine-2-carboxamide
CID 166226991
(2S)-1-acetyl-N-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 175029461

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one (CID 57329994) is 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one is O=C(c1nc2ccccc2[nH]c1=O)N1CCC[C@H]1C(O)c1cccc(Cl)c1.
What is the InChIKey of 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The InChIKey is FORQANAYPSMAGB-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-13-6-3-5-12(11-13)18(25)16-9-4-10-24(16)20(27)17-19(26)23-15-8-2-1-7-14(15)22-17/h1-3,5-8,11,16,18,25H,4,9-10H2,(H,23,26)/t16-,18?/m0/s1.
What are the key properties of 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one has a molecular weight of 383.84 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(3-chlorophenyl)-hydroxymethyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 57329994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).