7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one

C29H27ClN6O2 — CID 142494282

IUPAC7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)c(-c3cnn(Cc4ccccc4)c3)cc21
InChIInChI=1S/C29H27ClN6O2/c1-34-27-15-24(21-17-31-36(19-21)18-20-5-3-2-4-6-20)25(30)16-26(27)33-28(29(34)37)32-22-7-9-23(10-8-22)35-11-13-38-14-12-35/h2-10,15-17,19H,11-14,18H2,1H3,(H,32,33)
InChIKeyVIBZLUVCIGMJFN-UHFFFAOYSA-N
MW527.03 g/mol
LogP5.08
Rot. Bonds6

About 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one

7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one (PubChem CID 142494282) has the molecular formula C29H27ClN6O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one.

Molecular Properties

Compound Name7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
PubChem CID142494282
Molecular FormulaC29H27ClN6O2
Molecular Weight527.03 g/mol
Exact Mass526.19
IUPAC Name7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)c(-c3cnn(Cc4ccccc4)c3)cc21
InChIInChI=1S/C29H27ClN6O2/c1-34-27-15-24(21-17-31-36(19-21)18-20-5-3-2-4-6-20)25(30)16-26(27)33-28(29(34)37)32-22-7-9-23(10-8-22)35-11-13-38-14-12-35/h2-10,15-17,19H,11-14,18H2,1H3,(H,32,33)
InChIKeyVIBZLUVCIGMJFN-UHFFFAOYSA-N
XLogP5.08
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

7-(1-benzylpyrazol-3-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one
CID 146479542
6-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 146479547
5-chloro-1-methyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]indole-2-carboxylic acid
CID 142427738
8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494302
1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494283
N-(1-benzylpyrazol-4-yl)-9-methyl-2-morpholin-4-ylpurin-6-amine
CID 121396073
CID 160585723
CID 160585723
5-chloro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;8-chloro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;1-methyl-3-[3-(4-methylsulfonylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one;1-methyl-3-(4-piperazin-1-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one;1-methyl-3-(4-piperidin-1-ylsulfonylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 160734569
3-benzyl-5-methyl-6-(4-morpholin-4-ylanilino)-1H-pyrimidine-2,4-dione
CID 21073992
5-(1-benzylpyrazol-4-yl)-1-methyl-4-(1-methylpyrazol-4-yl)pyridin-2-one
CID 135355148
7-(2-amino-1H-imidazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one
CID 146479484
6-(6-methyl-2-pyridinyl)-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one
CID 58094658

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
The IUPAC name of 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one (CID 142494282) is 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one.
What is the SMILES notation for 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
The canonical SMILES for 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one is Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)c(-c3cnn(Cc4ccccc4)c3)cc21.
What is the InChIKey of 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
The InChIKey is VIBZLUVCIGMJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2/c1-34-27-15-24(21-17-31-36(19-21)18-20-5-3-2-4-6-20)25(30)16-26(27)33-28(29(34)37)32-22-7-9-23(10-8-22)35-11-13-38-14-12-35/h2-10,15-17,19H,11-14,18H2,1H3,(H,32,33).
What are the key properties of 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one has a molecular weight of 527.03 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzylpyrazol-4-yl)-6-chloro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one is sourced from PubChem (CID 142494282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).