8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one

C22H21FN6O2 — CID 142494302

IUPAC8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cn[nH]c3)c(F)c21
InChIInChI=1S/C22H21FN6O2/c1-28-20-18(7-6-17(19(20)23)14-12-24-25-13-14)27-21(22(28)30)26-15-2-4-16(5-3-15)29-8-10-31-11-9-29/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyVMTJCFNMARJCOR-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.04
Rot. Bonds4

About 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one

8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one (PubChem CID 142494302) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
PubChem CID142494302
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cn[nH]c3)c(F)c21
InChIInChI=1S/C22H21FN6O2/c1-28-20-18(7-6-17(19(20)23)14-12-24-25-13-14)27-21(22(28)30)26-15-2-4-16(5-3-15)29-8-10-31-11-9-29/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyVMTJCFNMARJCOR-UHFFFAOYSA-N
XLogP3.04
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The IUPAC name of 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one (CID 142494302) is 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one.
What is the SMILES notation for 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The canonical SMILES for 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one is Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cn[nH]c3)c(F)c21.
What is the InChIKey of 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The InChIKey is VMTJCFNMARJCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-28-20-18(7-6-17(19(20)23)14-12-24-25-13-14)27-21(22(28)30)26-15-2-4-16(5-3-15)29-8-10-31-11-9-29/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one has a molecular weight of 420.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one is sourced from PubChem (CID 142494302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).