7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one

C28H24Cl2N8O4 — CID 136756969

IUPAC7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCN/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N/NC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H24Cl2N8O4/c1-31-37-21(23-27(41)35-19-11-15(29)7-9-17(19)33-23)25(39)13-3-5-14(6-4-13)26(40)22(38-32-2)24-28(42)36-20-12-16(30)8-10-18(20)34-24/h3-12,25-26,31-32,39-40H,1-2H3,(H,35,41)(H,36,42)/b37-21-,38-22+/t25-,26+/m0/s1
InChIKeyFGORURFHVFUSJQ-AIZJYWRMSA-N
MW607.46 g/mol
LogP2.78
Rot. Bonds8

About 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one

7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 136756969) has the molecular formula C28H24Cl2N8O4 and a molecular weight of 607.46 g/mol. Its IUPAC name is 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID136756969
Molecular FormulaC28H24Cl2N8O4
Molecular Weight607.46 g/mol
Exact Mass606.13
IUPAC Name7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCN/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N/NC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C28H24Cl2N8O4/c1-31-37-21(23-27(41)35-19-11-15(29)7-9-17(19)33-23)25(39)13-3-5-14(6-4-13)26(40)22(38-32-2)24-28(42)36-20-12-16(30)8-10-18(20)34-24/h3-12,25-26,31-32,39-40H,1-2H3,(H,35,41)(H,36,42)/b37-21-,38-22+/t25-,26+/m0/s1
InChIKeyFGORURFHVFUSJQ-AIZJYWRMSA-N
XLogP2.78
TPSA180.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.46
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
CID 136774489
3-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136754470
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
methyl N-[(Z)-[2-(4-acetamidophenyl)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]carbamate
CID 136632871
N-[4-[(2Z)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 136632912
N-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 135615102
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
CID 136774473
2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
CID 137105709
N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
CID 137105798
N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-phenylethylidene]amino]-2-cyanoacetamide
CID 5142505

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one (CID 136756969) is 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one is CN/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N/NC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is FGORURFHVFUSJQ-AIZJYWRMSA-N. The full InChI is InChI=1S/C28H24Cl2N8O4/c1-31-37-21(23-27(41)35-19-11-15(29)7-9-17(19)33-23)25(39)13-3-5-14(6-4-13)26(40)22(38-32-2)24-28(42)36-20-12-16(30)8-10-18(20)34-24/h3-12,25-26,31-32,39-40H,1-2H3,(H,35,41)(H,36,42)/b37-21-,38-22+/t25-,26+/m0/s1.
What are the key properties of 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one?
7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 607.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 136756969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).