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

C22H21FN6O2 — CID 146479489

IUPAC5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccccc2N2CCOCC2)nc2c(F)cc(-c3cn[nH]c3)cc21
InChIInChI=1S/C22H21FN6O2/c1-28-19-11-14(15-12-24-25-13-15)10-16(23)20(19)27-21(22(28)30)26-17-4-2-3-5-18(17)29-6-8-31-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,26,27)
InChIKeyPRVFOHCPPMOUBG-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.04
Rot. Bonds4

About 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one

5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one (PubChem CID 146479489) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
PubChem CID146479489
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccccc2N2CCOCC2)nc2c(F)cc(-c3cn[nH]c3)cc21
InChIInChI=1S/C22H21FN6O2/c1-28-19-11-14(15-12-24-25-13-15)10-16(23)20(19)27-21(22(28)30)26-17-4-2-3-5-18(17)29-6-8-31-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,26,27)
InChIKeyPRVFOHCPPMOUBG-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': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The IUPAC name of 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one (CID 146479489) is 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one.
What is the SMILES notation for 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The canonical SMILES for 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one is Cn1c(=O)c(Nc2ccccc2N2CCOCC2)nc2c(F)cc(-c3cn[nH]c3)cc21.
What is the InChIKey of 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The InChIKey is PRVFOHCPPMOUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-28-19-11-14(15-12-24-25-13-15)10-16(23)20(19)27-21(22(28)30)26-17-4-2-3-5-18(17)29-6-8-31-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
5-fluoro-1-methyl-3-(2-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 5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one is sourced from PubChem (CID 146479489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).