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

C28H25FN6O2 — CID 142494256

IUPAC3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2F)nc2ccc(-c3cnn(-c4ccccc4)c3)cc21
InChIInChI=1S/C28H25FN6O2/c1-33-26-15-19(20-17-30-35(18-20)21-5-3-2-4-6-21)7-9-25(26)32-27(28(33)36)31-24-10-8-22(16-23(24)29)34-11-13-37-14-12-34/h2-10,15-18H,11-14H2,1H3,(H,31,32)
InChIKeySAEGRPQAGFYSKN-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.51
Rot. Bonds5

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

3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one (PubChem CID 142494256) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one
PubChem CID142494256
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC Name3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2F)nc2ccc(-c3cnn(-c4ccccc4)c3)cc21
InChIInChI=1S/C28H25FN6O2/c1-33-26-15-19(20-17-30-35(18-20)21-5-3-2-4-6-21)7-9-25(26)32-27(28(33)36)31-24-10-8-22(16-23(24)29)34-11-13-37-14-12-34/h2-10,15-18H,11-14H2,1H3,(H,31,32)
InChIKeySAEGRPQAGFYSKN-UHFFFAOYSA-N
XLogP4.51
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one?
The IUPAC name of 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one (CID 142494256) is 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one.
What is the SMILES notation for 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one?
The canonical SMILES for 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one is Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2F)nc2ccc(-c3cnn(-c4ccccc4)c3)cc21.
What is the InChIKey of 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one?
The InChIKey is SAEGRPQAGFYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-33-26-15-19(20-17-30-35(18-20)21-5-3-2-4-6-21)7-9-25(26)32-27(28(33)36)31-24-10-8-22(16-23(24)29)34-11-13-37-14-12-34/h2-10,15-18H,11-14H2,1H3,(H,31,32).
What are the key properties of 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one?
3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one has a molecular weight of 496.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1-phenylpyrazol-4-yl)quinoxalin-2-one is sourced from PubChem (CID 142494256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).