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

C29H27FN6O2 — CID 142494254

IUPAC7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2c(F)cc(-c3cnn(Cc4ccccc4)c3)cc21
InChIInChI=1S/C29H27FN6O2/c1-34-26-16-21(22-17-31-36(19-22)18-20-5-3-2-4-6-20)15-25(30)27(26)33-28(29(34)37)32-23-7-9-24(10-8-23)35-11-13-38-14-12-35/h2-10,15-17,19H,11-14,18H2,1H3,(H,32,33)
InChIKeyCUAJOBVZBAYRSI-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.56
Rot. Bonds6

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

7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one (PubChem CID 142494254) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one.

Molecular Properties

Compound Name7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
PubChem CID142494254
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2c(F)cc(-c3cnn(Cc4ccccc4)c3)cc21
InChIInChI=1S/C29H27FN6O2/c1-34-26-16-21(22-17-31-36(19-22)18-20-5-3-2-4-6-20)15-25(30)27(26)33-28(29(34)37)32-23-7-9-24(10-8-23)35-11-13-38-14-12-35/h2-10,15-17,19H,11-14,18H2,1H3,(H,32,33)
InChIKeyCUAJOBVZBAYRSI-UHFFFAOYSA-N
XLogP4.56
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
The IUPAC name of 7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one (CID 142494254) is 7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one.
What is the SMILES notation for 7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
The canonical SMILES for 7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one is Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2c(F)cc(-c3cnn(Cc4ccccc4)c3)cc21.
What is the InChIKey of 7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
The InChIKey is CUAJOBVZBAYRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-34-26-16-21(22-17-31-36(19-22)18-20-5-3-2-4-6-20)15-25(30)27(26)33-28(29(34)37)32-23-7-9-24(10-8-23)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)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one?
7-(1-benzylpyrazol-4-yl)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one has a molecular weight of 510.57 g/mol, XLogP of 4.56, 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)-5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one is sourced from PubChem (CID 142494254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).