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

C22H21FN6O2 — CID 142494327

IUPAC3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)c(F)c2)nc2ccc(-c3cn[nH]c3)cc21
InChIInChI=1S/C22H21FN6O2/c1-28-20-10-14(15-12-24-25-13-15)2-4-18(20)27-21(22(28)30)26-16-3-5-19(17(23)11-16)29-6-8-31-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,26,27)
InChIKeyNIWQCXCKIHKTLG-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.04
Rot. Bonds4

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

3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one (PubChem CID 142494327) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one
PubChem CID142494327
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)c(F)c2)nc2ccc(-c3cn[nH]c3)cc21
InChIInChI=1S/C22H21FN6O2/c1-28-20-10-14(15-12-24-25-13-15)2-4-18(20)27-21(22(28)30)26-16-3-5-19(17(23)11-16)29-6-8-31-9-7-29/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,26,27)
InChIKeyNIWQCXCKIHKTLG-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The IUPAC name of 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one (CID 142494327) is 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one.
What is the SMILES notation for 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The canonical SMILES for 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one is Cn1c(=O)c(Nc2ccc(N3CCOCC3)c(F)c2)nc2ccc(-c3cn[nH]c3)cc21.
What is the InChIKey of 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
The InChIKey is NIWQCXCKIHKTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-28-20-10-14(15-12-24-25-13-15)2-4-18(20)27-21(22(28)30)26-16-3-5-19(17(23)11-16)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 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one?
3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-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 3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one is sourced from PubChem (CID 142494327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).